 Entering Gaussian System, Link 0=g09
 Input=val_RS_Trans_Neu_CuCl_2.com
 Output=val_RS_Trans_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-15093.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     15095.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 3-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Aug  3 09:25:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Val_RS_Trans_Neu_CuCl_2
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.71989   0.16919   0.06985 
 C                    -3.91091  -0.7232    0.47768 
 C                    -5.17671  -0.4304   -0.32041 
 H                    -5.41617   0.62889  -0.30282 
 H                    -6.01107  -0.96729   0.11971 
 H                    -5.08384  -0.74213  -1.35357 
 C                    -3.56808  -2.20979   0.46411 
 H                    -2.68145  -2.44118   1.04846 
 H                    -3.40819  -2.56904  -0.5484 
 H                    -4.38759  -2.77901   0.88968 
 C                    -2.01043  -0.21866  -1.21131 
 O                    -0.80831  -0.23506  -1.31864 
 N                    -1.70458   0.26853   1.13393 
 H                    -2.01844   0.93318   1.82404 
 H                    -1.61427  -0.61623   1.61321 
 Cu                    0.13996   0.77521   0.47278 
 H                     4.54641  -1.41284   0.03112 
 H                     5.42584   0.86241  -0.36975 
 H                     4.38406   1.03575  -1.77689 
 C                     4.90669   0.3168   -1.15184 
 C                     3.95922  -0.72426  -0.56815 
 H                     2.66975  -0.89425  -2.32297 
 C                     3.25739  -1.5252   -1.66047 
 H                     2.60045  -2.28791  -1.25235 
 O                     2.79201  -2.06539   1.67225 
 C                     2.97177  -0.06917   0.41324 
 H                     5.65073  -0.17167  -1.77194 
 N                     2.05805   0.91517  -0.19145 
 C                     2.12931  -1.07506   1.15865 
 O                     0.92804  -0.94888   1.29313 
 H                     2.20702  -2.64987   2.1621 
 H                     3.99704  -2.02554  -2.27588 
 Cl                   -0.33279   3.00154   0.23983 
 H                    -4.11197  -0.43449   1.50715 
 H                    -3.08706   1.17584  -0.1107 
 O                    -2.81351  -0.48838  -2.20723 
 H                    -2.30284  -0.68586  -2.99629 
 H                     2.49005  -0.91201  -0.319 
 H                     2.38742   1.85401  -0.03353 
 H                     2.01578   0.79706  -1.19311 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Tue Aug  3 09:25:23 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5431         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.515          calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4741         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0866         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5248         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5257         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0879         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0854         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0832         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0868         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0862         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.207          calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3075         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0082         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0103         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0239         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.0347         calculate D2E/DX2 analytically  !
 ! R20   R(16,30)                2.0656         calculate D2E/DX2 analytically  !
 ! R21   R(16,33)                2.2879         calculate D2E/DX2 analytically  !
 ! R22   R(17,21)                1.0854         calculate D2E/DX2 analytically  !
 ! R23   R(18,20)                1.0858         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.0866         calculate D2E/DX2 analytically  !
 ! R25   R(20,21)                1.5239         calculate D2E/DX2 analytically  !
 ! R26   R(20,27)                1.0848         calculate D2E/DX2 analytically  !
 ! R27   R(21,23)                1.5255         calculate D2E/DX2 analytically  !
 ! R28   R(21,26)                1.5386         calculate D2E/DX2 analytically  !
 ! R29   R(22,23)                1.0873         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.0862         calculate D2E/DX2 analytically  !
 ! R31   R(23,32)                1.0845         calculate D2E/DX2 analytically  !
 ! R32   R(25,29)                1.2976         calculate D2E/DX2 analytically  !
 ! R33   R(25,31)                0.9611         calculate D2E/DX2 analytically  !
 ! R34   R(26,28)                1.4729         calculate D2E/DX2 analytically  !
 ! R35   R(26,29)                1.509          calculate D2E/DX2 analytically  !
 ! R36   R(26,38)                1.216          calculate D2E/DX2 analytically  !
 ! R37   R(28,39)                1.0074         calculate D2E/DX2 analytically  !
 ! R38   R(28,40)                1.0095         calculate D2E/DX2 analytically  !
 ! R39   R(29,30)                1.2153         calculate D2E/DX2 analytically  !
 ! R40   R(36,37)                0.9604         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.9059         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.3214         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.5936         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.7671         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            104.7673         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            106.8724         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.0387         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.8117         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.843          calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.6538         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.9124         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             107.9703         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2121         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.3247         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8893         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8404         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3625         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0788         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7056         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.324          calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7581         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.1015         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.0776         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.6593         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.03           calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            114.1622         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.7645         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            108.9113         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            110.1817         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            114.1287         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.2859         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           110.0155         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           107.0226         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,30)            90.5168         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,33)            95.0805         calculate D2E/DX2 analytically  !
 ! A36   A(28,16,30)            80.0608         calculate D2E/DX2 analytically  !
 ! A37   A(28,16,33)            95.4293         calculate D2E/DX2 analytically  !
 ! A38   A(30,16,33)           158.6719         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,19)           108.1699         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,21)           111.3882         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,27)           108.0645         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,21)           111.9192         calculate D2E/DX2 analytically  !
 ! A43   A(19,20,27)           107.3982         calculate D2E/DX2 analytically  !
 ! A44   A(21,20,27)           109.7419         calculate D2E/DX2 analytically  !
 ! A45   A(17,21,20)           107.9703         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,23)           108.1283         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,26)           105.3755         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,23)           111.744          calculate D2E/DX2 analytically  !
 ! A49   A(20,21,26)           110.6384         calculate D2E/DX2 analytically  !
 ! A50   A(23,21,26)           112.6434         calculate D2E/DX2 analytically  !
 ! A51   A(21,23,22)           112.3485         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,24)           112.2018         calculate D2E/DX2 analytically  !
 ! A53   A(21,23,32)           109.5586         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,24)           108.0301         calculate D2E/DX2 analytically  !
 ! A55   A(22,23,32)           106.891          calculate D2E/DX2 analytically  !
 ! A56   A(24,23,32)           107.5622         calculate D2E/DX2 analytically  !
 ! A57   A(29,25,31)           110.7936         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,28)           114.8855         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,29)           112.9268         calculate D2E/DX2 analytically  !
 ! A60   A(21,26,38)            64.8516         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,29)           107.574          calculate D2E/DX2 analytically  !
 ! A62   A(28,26,38)            88.2948         calculate D2E/DX2 analytically  !
 ! A63   A(29,26,38)            67.3104         calculate D2E/DX2 analytically  !
 ! A64   A(16,28,26)           113.8794         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,39)           108.7325         calculate D2E/DX2 analytically  !
 ! A66   A(16,28,40)           106.0457         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,39)           110.8324         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,40)           110.8023         calculate D2E/DX2 analytically  !
 ! A69   A(39,28,40)           106.1572         calculate D2E/DX2 analytically  !
 ! A70   A(25,29,26)           114.7801         calculate D2E/DX2 analytically  !
 ! A71   A(25,29,30)           122.7006         calculate D2E/DX2 analytically  !
 ! A72   A(26,29,30)           122.4977         calculate D2E/DX2 analytically  !
 ! A73   A(16,30,29)           114.8238         calculate D2E/DX2 analytically  !
 ! A74   A(11,36,37)           109.9761         calculate D2E/DX2 analytically  !
 ! A75   L(13,16,28,30,-1)     170.5776         calculate D2E/DX2 analytically  !
 ! A76   L(13,16,28,30,-2)     175.1815         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.7459         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.1243         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          166.7627         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           157.7735         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -74.3564         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           42.2821         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            39.7943         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           167.6645         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -75.6971         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -136.4081         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           45.9249         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -9.6091         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         172.724          calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         103.9476         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -73.7194         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -79.2635         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           36.9521         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          157.3764         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         151.8709         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -91.9135         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          28.5108         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          39.73           calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         155.9456         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         -83.6301         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -51.7466         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -170.7171         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.5935         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.7812         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.8107         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.8787         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.8979         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.0725         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -176.762          calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.802          calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.8591         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           172.0471         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.6052         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.7337         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.3601         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -61.3587         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.9802         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.8865         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)         177.3705         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)         -0.3034         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,30)        -122.4405         calculate D2E/DX2 analytically  !
 ! D46   D(1,13,16,33)          78.1648         calculate D2E/DX2 analytically  !
 ! D47   D(14,13,16,30)        114.7989         calculate D2E/DX2 analytically  !
 ! D48   D(14,13,16,33)        -44.5958         calculate D2E/DX2 analytically  !
 ! D49   D(15,13,16,30)         -0.267          calculate D2E/DX2 analytically  !
 ! D50   D(15,13,16,33)       -159.6617         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,28,26)        -128.9866         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,28,39)         106.3276         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,28,40)          -9.6151         calculate D2E/DX2 analytically  !
 ! D54   D(14,13,28,26)        104.5058         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,28,39)        -20.1799         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,28,40)       -136.1226         calculate D2E/DX2 analytically  !
 ! D57   D(15,13,28,26)         -9.8172         calculate D2E/DX2 analytically  !
 ! D58   D(15,13,28,39)       -134.5029         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,28,40)        109.5544         calculate D2E/DX2 analytically  !
 ! D60   D(30,16,28,26)         -9.7452         calculate D2E/DX2 analytically  !
 ! D61   D(30,16,28,39)       -133.8572         calculate D2E/DX2 analytically  !
 ! D62   D(30,16,28,40)        112.3592         calculate D2E/DX2 analytically  !
 ! D63   D(33,16,28,26)        149.2122         calculate D2E/DX2 analytically  !
 ! D64   D(33,16,28,39)         25.1002         calculate D2E/DX2 analytically  !
 ! D65   D(33,16,28,40)        -88.6834         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,30,29)       -178.3602         calculate D2E/DX2 analytically  !
 ! D67   D(28,16,30,29)          6.4583         calculate D2E/DX2 analytically  !
 ! D68   D(33,16,30,29)        -72.8987         calculate D2E/DX2 analytically  !
 ! D69   D(18,20,21,17)        -59.4577         calculate D2E/DX2 analytically  !
 ! D70   D(18,20,21,23)       -178.2425         calculate D2E/DX2 analytically  !
 ! D71   D(18,20,21,26)         55.3781         calculate D2E/DX2 analytically  !
 ! D72   D(19,20,21,17)        179.3044         calculate D2E/DX2 analytically  !
 ! D73   D(19,20,21,23)         60.5195         calculate D2E/DX2 analytically  !
 ! D74   D(19,20,21,26)        -65.8599         calculate D2E/DX2 analytically  !
 ! D75   D(27,20,21,17)         60.1709         calculate D2E/DX2 analytically  !
 ! D76   D(27,20,21,23)        -58.6139         calculate D2E/DX2 analytically  !
 ! D77   D(27,20,21,26)        175.0067         calculate D2E/DX2 analytically  !
 ! D78   D(17,21,23,22)       -178.2976         calculate D2E/DX2 analytically  !
 ! D79   D(17,21,23,24)         59.7483         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,23,32)        -59.6486         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,23,22)        -59.6066         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,23,24)        178.4392         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,23,32)         59.0423         calculate D2E/DX2 analytically  !
 ! D84   D(26,21,23,22)         65.6708         calculate D2E/DX2 analytically  !
 ! D85   D(26,21,23,24)        -56.2833         calculate D2E/DX2 analytically  !
 ! D86   D(26,21,23,32)       -175.6802         calculate D2E/DX2 analytically  !
 ! D87   D(17,21,26,28)       -179.867          calculate D2E/DX2 analytically  !
 ! D88   D(17,21,26,29)        -55.9773         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,26,38)       -104.582          calculate D2E/DX2 analytically  !
 ! D90   D(20,21,26,28)         63.6783         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,26,29)       -172.432          calculate D2E/DX2 analytically  !
 ! D92   D(20,21,26,38)        138.9633         calculate D2E/DX2 analytically  !
 ! D93   D(23,21,26,28)        -62.1984         calculate D2E/DX2 analytically  !
 ! D94   D(23,21,26,29)         61.6913         calculate D2E/DX2 analytically  !
 ! D95   D(23,21,26,38)         13.0866         calculate D2E/DX2 analytically  !
 ! D96   D(31,25,29,26)        177.7044         calculate D2E/DX2 analytically  !
 ! D97   D(31,25,29,30)         -0.6379         calculate D2E/DX2 analytically  !
 ! D98   D(21,26,28,16)        137.7081         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,28,39)        -99.3192         calculate D2E/DX2 analytically  !
 ! D100  D(21,26,28,40)         18.2657         calculate D2E/DX2 analytically  !
 ! D101  D(29,26,28,16)         11.0264         calculate D2E/DX2 analytically  !
 ! D102  D(29,26,28,39)        133.999          calculate D2E/DX2 analytically  !
 ! D103  D(29,26,28,40)       -108.4161         calculate D2E/DX2 analytically  !
 ! D104  D(38,26,28,16)         76.5554         calculate D2E/DX2 analytically  !
 ! D105  D(38,26,28,39)       -160.4719         calculate D2E/DX2 analytically  !
 ! D106  D(38,26,28,40)        -42.887          calculate D2E/DX2 analytically  !
 ! D107  D(21,26,29,25)         47.6297         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,29,30)       -134.0242         calculate D2E/DX2 analytically  !
 ! D109  D(28,26,29,25)        175.4533         calculate D2E/DX2 analytically  !
 ! D110  D(28,26,29,30)         -6.2007         calculate D2E/DX2 analytically  !
 ! D111  D(38,26,29,25)         95.0231         calculate D2E/DX2 analytically  !
 ! D112  D(38,26,29,30)        -86.6308         calculate D2E/DX2 analytically  !
 ! D113  D(25,29,30,16)        176.451          calculate D2E/DX2 analytically  !
 ! D114  D(26,29,30,16)         -1.7645         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 09:25:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719890    0.169190    0.069850
      2          6           0       -3.910910   -0.723200    0.477680
      3          6           0       -5.176710   -0.430400   -0.320410
      4          1           0       -5.416170    0.628890   -0.302820
      5          1           0       -6.011070   -0.967290    0.119710
      6          1           0       -5.083840   -0.742130   -1.353570
      7          6           0       -3.568080   -2.209790    0.464110
      8          1           0       -2.681450   -2.441180    1.048460
      9          1           0       -3.408190   -2.569040   -0.548400
     10          1           0       -4.387590   -2.779010    0.889680
     11          6           0       -2.010430   -0.218660   -1.211310
     12          8           0       -0.808310   -0.235060   -1.318640
     13          7           0       -1.704580    0.268530    1.133930
     14          1           0       -2.018440    0.933180    1.824040
     15          1           0       -1.614270   -0.616230    1.613210
     16         29           0        0.139960    0.775210    0.472780
     17          1           0        4.546410   -1.412840    0.031120
     18          1           0        5.425840    0.862410   -0.369750
     19          1           0        4.384060    1.035750   -1.776890
     20          6           0        4.906690    0.316800   -1.151840
     21          6           0        3.959220   -0.724260   -0.568150
     22          1           0        2.669750   -0.894250   -2.322970
     23          6           0        3.257390   -1.525200   -1.660470
     24          1           0        2.600450   -2.287910   -1.252350
     25          8           0        2.792010   -2.065390    1.672250
     26          6           0        2.971770   -0.069170    0.413240
     27          1           0        5.650730   -0.171670   -1.771940
     28          7           0        2.058050    0.915170   -0.191450
     29          6           0        2.129310   -1.075060    1.158650
     30          8           0        0.928040   -0.948880    1.293130
     31          1           0        2.207020   -2.649870    2.162100
     32          1           0        3.997040   -2.025540   -2.275880
     33         17           0       -0.332790    3.001540    0.239830
     34          1           0       -4.111970   -0.434490    1.507150
     35          1           0       -3.087060    1.175840   -0.110700
     36          8           0       -2.813510   -0.488380   -2.207230
     37          1           0       -2.302840   -0.685860   -2.996290
     38          1           0        2.490050   -0.912010   -0.319000
     39          1           0        2.387420    1.854010   -0.033530
     40          1           0        2.015780    0.797060   -1.193110
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543118   0.000000
     3  C    2.558862   1.524772   0.000000
     4  H    2.760459   2.168671   1.086161   0.000000
     5  H    3.482232   2.144387   1.085409   1.755058   0.000000
     6  H    2.906009   2.174764   1.083153   1.759038   1.755280
     7  C    2.556250   1.525669   2.523765   3.472999   2.762357
     8  H    2.788044   2.188337   3.484733   4.327815   3.757832
     9  H    2.890310   2.170874   2.784497   3.784052   3.128411
    10  H    3.485000   2.150191   2.757353   3.754173   2.551641
    11  C    1.514969   2.592117   3.296038   3.625294   4.282194
    12  O    2.396969   3.618173   4.485258   4.796944   5.447359
    13  N    1.474106   2.506409   3.828746   3.996250   4.593664
    14  H    2.037865   2.852669   4.053725   4.020037   4.738947
    15  H    2.054566   2.564259   4.057635   4.435757   4.656784
    16  Cu   2.950992   4.319121   5.509049   5.611911   6.402822
    17  H    7.436628   8.497134   9.778948  10.175125  10.567249
    18  H    8.186985   9.508270  10.681192  10.844731  11.592682
    19  H    7.391041   8.774025   9.781577   9.918817  10.754905
    20  C    7.725221   9.027015  10.145173  10.362416  11.066310
    21  C    6.768737   7.939314   9.144011   9.476252   9.996944
    22  H    5.992054   7.153879   8.111248   8.472489   9.018240
    23  C    6.449251   7.523258   8.609785   9.039577   9.454346
    24  H    6.007626   6.916584   8.050036   8.583445   8.819573
    25  O    6.159714   6.939568   8.375224   8.861956   9.006132
    26  C    5.706989   6.913985   8.189411   8.447341   9.032397
    27  H    8.577625   9.838188  10.927366  11.192653  11.840985
    28  N    4.842879   6.225791   7.359955   7.480530   8.291633
    29  C    5.123318   6.088660   7.482054   7.872332   8.207119
    30  O    4.006730   4.912365   6.335638   6.729444   7.037649
    31  H    6.049715   6.631621   8.099899   8.656739   8.633622
    32  H    7.445565   8.474306   9.514516   9.977349  10.345096
    33  Cl   3.708011   5.170416   5.962855   5.636017   6.928846
    34  H    2.090011   1.087928   2.115104   2.471377   2.411524
    35  H    1.086626   2.152039   2.643979   2.400170   3.632620
    36  O    2.371973   2.910012   3.024593   3.413050   3.983515
    37  H    3.210336   3.828283   3.935063   4.321594   4.851766
    38  H    5.335136   6.453111   7.681872   8.054995   8.512612
    39  H    5.379026   6.824391   7.906762   7.903762   8.861030
    40  H    4.941241   6.342585   7.348481   7.486974   8.322665
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784872   0.000000
     8  H    3.798420   1.086793   0.000000
     9  H    2.606473   1.086187   1.759108   0.000000
    10  H    3.108989   1.084766   1.746498   1.752537   0.000000
    11  C    3.120915   3.032805   3.239818   2.813800   4.076817
    12  O    4.305635   3.833287   3.738821   3.577724   4.915242
    13  N    4.316073   3.172280   2.881685   3.712725   4.067641
    14  H    4.722345   3.758863   3.525253   4.452575   4.501806
    15  H    4.566788   2.770783   2.188209   3.421136   3.590601
    16  Cu   5.738115   4.760237   4.317051   4.981585   5.771048
    17  H    9.752381   8.165020   7.371189   8.059051   9.078541
    18  H   10.676883   9.540667   8.868663   9.478758  10.542747
    19  H    9.642675   8.876494   8.366186   8.673111   9.929997
    20  C   10.048518   8.989810   8.368252   8.822100  10.006772
    21  C    9.077122   7.741615   7.046967   7.594889   8.718744
    22  H    7.815436   6.957656   6.511135   6.549456   7.979943
    23  C    8.383526   7.181194   6.591445   6.837855   8.156042
    24  H    7.838877   6.403366   5.763305   6.056264   7.325447
    25  O    8.540235   6.475430   5.521693   6.605106   7.257295
    26  C    8.274500   6.881459   6.163508   6.919392   7.856870
    27  H   10.757855   9.702593   9.084633   9.450316  10.707489
    28  N    7.423191   6.469040   5.938461   6.492065   7.507468
    29  C    7.645366   5.850662   5.002183   5.984138   6.741348
    30  O    6.571945   4.742601   3.913469   4.981871   5.636317
    31  H    8.316011   6.035613   5.018056   6.235698   6.717485
    32  H    9.217385   8.048139   7.471695   7.623451   8.993915
    33  Cl   6.255115   6.138026   5.982749   6.411767   7.090731
    34  H    3.036922   2.129657   2.506709   3.045800   2.440084
    35  H    3.034875   3.467604   3.819817   3.784023   4.281703
    36  O    2.438754   3.266295   3.798735   2.726629   4.161198
    37  H    3.230427   3.987175   4.425437   3.280294   4.881416
    38  H    7.646110   6.244873   5.563517   6.130873   7.228314
    39  H    8.018864   7.227039   6.731478   7.308732   8.259416
    40  H    7.266324   6.554923   6.129829   6.416053   7.624266
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207013   0.000000
    13  N    2.414757   2.659324   0.000000
    14  H    3.246560   3.564497   1.008226   0.000000
    15  H    2.879743   3.064410   1.010280   1.615077   0.000000
    16  Cu   2.906564   2.264740   2.023900   2.551382   2.512769
    17  H    6.779517   5.646419   6.566435   7.198307   6.410271
    18  H    7.561418   6.400739   7.311405   7.761123   7.462014
    19  H    6.540866   5.365227   6.792130   7.346375   7.085321
    20  C    6.938069   5.744005   6.995425   7.562619   7.144156
    21  C    6.025447   4.850968   5.996777   6.648466   5.986133
    22  H    4.857602   3.679689   5.695347   6.520454   5.824400
    23  C    5.445982   4.279162   5.970535   6.783791   5.939384
    24  H    5.054077   3.979728   5.546440   6.416677   5.363750
    25  O    5.898200   5.025717   5.094732   5.670528   4.638842
    26  C    5.242502   4.161242   4.743594   5.281785   4.771893
    27  H    7.681789   6.475237   7.920760   8.542127   8.027272
    28  N    4.344907   3.287797   4.041307   4.547559   4.368972
    29  C    4.846399   3.933469   4.062580   4.656136   3.798887
    30  O    3.929383   3.216488   2.904844   3.536348   2.583882
    31  H    5.922631   5.199911   4.987465   5.550409   4.363397
    32  H    6.363004   5.216658   7.028373   7.858077   6.971225
    33  Cl   3.910239   3.623607   3.185995   3.103103   4.076349
    34  H    3.442830   4.351900   2.535558   2.520676   2.506548
    35  H    2.077283   2.939806   2.069678   2.223522   2.890068
    36  O    1.307495   2.207847   3.600832   4.347885   4.006281
    37  H    1.868136   2.291582   4.281062   5.092912   4.661166
    38  H    4.640180   3.512367   4.593430   5.322014   4.546027
    39  H    5.002421   4.028450   4.541054   4.869301   4.982706
    40  H    4.152395   3.009404   4.419902   5.039509   4.801050
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939578   0.000000
    18  H    5.353316   2.472015   0.000000
    19  H    4.810539   3.048090   1.759374   0.000000
    20  C    5.056802   2.126229   1.085759   1.086609   0.000000
    21  C    4.233048   1.085384   2.169760   2.176965   1.523876
    22  H    4.123488   3.054919   3.807487   2.638553   2.800373
    23  C    4.422783   2.129712   3.474020   2.800251   2.524254
    24  H    4.291013   2.489940   4.322769   3.808297   3.480425
    25  O    4.067076   2.489387   4.436084   4.903902   4.257016
    26  C    2.955617   2.104984   2.739229   2.830562   2.518405
    27  H    6.025275   2.451744   1.756711   1.749954   1.084768
    28  N    2.034664   3.414836   3.372919   2.817531   3.065150
    29  C    2.802040   2.688455   4.117876   4.261081   3.871625
    30  O    2.065558   3.860120   5.126026   5.030691   4.838334
    31  H    4.342547   3.397656   5.395107   5.817125   5.203033
    32  H    5.502399   2.449379   3.743669   3.125743   2.752723
    33  Cl   2.287860   6.583077   6.173272   5.493648   6.049523
    34  H    4.540067   8.837612   9.806861   9.226541   9.432438
    35  H    3.303727   8.061715   8.522606   7.655942   8.106908
    36  O    4.183551   7.748113   8.549144   7.369748   7.833495
    37  H    4.487365   7.523692   8.308330   7.011812   7.508971
    38  H    2.999425   2.145235   3.430744   3.083259   2.836150
    39  H    2.543862   3.916341   3.213769   2.774063   3.156003
    40  H    2.508858   3.575820   3.508661   2.450821   2.930821
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184267   0.000000
    23  C    1.525527   1.087348   0.000000
    24  H    2.181602   1.758783   1.086213   0.000000
    25  O    2.860140   4.165129   3.408138   2.939302   0.000000
    26  C    1.538612   2.873816   2.549878   2.799085   2.366921
    27  H    2.148412   3.116408   2.751826   3.748687   4.860134
    28  N    2.538519   2.862089   3.090605   3.417518   3.591074
    29  C    2.540368   3.527952   3.069630   2.739690   1.297578
    30  O    3.564109   4.014065   3.805492   3.327075   2.205609
    31  H    3.772591   4.838613   4.120704   3.456048   0.961136
    32  H    2.147348   1.744630   1.084505   1.751261   4.128125
    33  Cl   5.740711   5.546203   6.082097   6.229669   6.122906
    34  H    8.338762   7.802110   8.095118   7.490433   7.095917
    35  H    7.312298   6.505403   7.067492   6.756382   6.946074
    36  O    6.972237   5.499479   6.183023   5.784554   6.997084
    37  H    6.716452   5.022294   5.779711   5.445195   7.046692
    38  H    1.501928   2.012089   1.662635   1.666263   2.320892
    39  H    3.066570   3.588061   3.850044   4.322777   4.293609
    40  H    2.545967   2.136537   2.674493   3.140444   4.123887
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458662   0.000000
    28  N    1.472909   4.072655   0.000000
    29  C    1.509036   4.669569   2.406006   0.000000
    30  O    2.392682   5.683530   2.637344   1.215342   0.000000
    31  H    3.209886   5.785956   4.274447   1.868951   2.298753
    32  H    3.479932   2.534853   4.092958   4.023409   4.828643
    33  Cl   4.514360   7.065337   3.202352   4.850241   4.278429
    34  H    7.177010  10.302030   6.540334   6.283738   5.070710
    35  H    6.207575   8.995803   5.152342   5.821367   4.754598
    36  O    6.364909   8.481341   5.455769   6.008728   5.144296
    37  H    6.310841   8.063665   5.426581   6.087607   5.376513
    38  H    1.215981   3.556548   1.881882   1.529761   2.245038
    39  H    2.059051   4.215998   1.007395   3.172911   3.427245
    40  H    2.060250   3.806093   1.009485   3.008072   3.226899
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.825933   0.000000
    33  Cl   6.487233   7.095615   0.000000
    34  H    6.728039   9.088388   5.262566   0.000000
    35  H    6.915848   8.069778   3.322959   2.502207   0.000000
    36  O    6.997771   6.982203   4.931695   3.935165   2.690705
    37  H    7.127774   6.480912   5.286822   4.859744   3.522436
    38  H    3.042387   2.709308   4.857632   6.866551   5.958747
    39  H    5.013808   4.761294   2.964978   7.060666   5.516865
    40  H    4.814077   3.614534   3.525455   6.808630   5.230111
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960415   0.000000
    38  H    5.645584   5.494617   0.000000
    39  H    6.104215   6.101428   2.782605   0.000000
    40  H    5.099298   4.909276   1.977352   1.612416   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.714833    0.165983   -0.066367
      2          6           0        3.904139   -0.731939   -0.466991
      3          6           0        5.167426   -0.442618    0.336332
      4          1           0        5.411190    0.615674    0.317785
      5          1           0        6.001646   -0.983687   -0.098909
      6          1           0        5.068578   -0.751950    1.369658
      7          6           0        3.555321   -2.217123   -0.452109
      8          1           0        2.670463   -2.446126   -1.040074
      9          1           0        3.389360   -2.573749    0.560351
     10          1           0        4.374495   -2.790434   -0.872806
     11          6           0        1.997966   -0.216527    1.212272
     12          8           0        0.795311   -0.227931    1.314114
     13          7           0        1.704816    0.267280   -1.135289
     14          1           0        2.024485    0.929321   -1.825239
     15          1           0        1.613173   -0.618051   -1.613260
     16         29           0       -0.140699    0.782594   -0.483599
     17          1           0       -4.557823   -1.387024   -0.057929
     18          1           0       -5.429995    0.892490    0.334481
     19          1           0       -4.393992    1.064438    1.746051
     20          6           0       -4.916617    0.346351    1.120005
     21          6           0       -3.970643   -0.699615    0.542693
     22          1           0       -2.689919   -0.871298    2.303742
     23          6           0       -3.277029   -1.501200    1.639777
     24          1           0       -2.621274   -2.267318    1.236159
     25          8           0       -2.798537   -2.049769   -1.689716
     26          6           0       -2.976099   -0.050386   -0.435423
     27          1           0       -5.665435   -0.137936    1.737629
     28          7           0       -2.061240    0.931492    0.171544
     29          6           0       -2.134252   -1.061081   -1.175003
     30          8           0       -0.931884   -0.939949   -1.304210
     31          1           0       -2.213645   -2.637532   -2.175740
     32          1           0       -4.021483   -1.997385    2.252755
     33         17           0        0.339859    3.007477   -0.252804
     34          1           0        4.111066   -0.446050   -1.496086
     35          1           0        3.085186    1.171515    0.113912
     36          8           0        2.795390   -0.487491    2.212391
     37          1           0        2.280325   -0.681389    2.999480
     38          1           0       -2.501108   -0.893701    0.300656
     39          1           0       -2.386133    1.871324    0.010291
     40          1           0       -2.024033    0.815177    1.173615
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5190558      0.1931512      0.1752187
 Leave Link  202 at Tue Aug  3 09:25:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2169.8013896034 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2732
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.19%
 GePol: Cavity surface area                          =    368.622 Ang**2
 GePol: Cavity volume                                =    398.938 Ang**3
 Leave Link  301 at Tue Aug  3 09:25:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.98D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 09:25:26 2021, MaxMem=  4294967296 cpu:        34.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 09:25:26 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.60685261202    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Aug  3 09:25:30 2021, MaxMem=  4294967296 cpu:        68.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22391472.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    127.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.27D-15 for   2512    472.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.99D-15 for    314.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.95D-11 for   1964   1956.
 E= -2903.54409611450    
 DIIS: error= 5.50D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.54409611450     IErMin= 1 ErrMin= 5.50D-02
 ErrMax= 5.50D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D+01 BMatP= 1.46D+01
 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.194 Goal=   None    Shift=    0.000
 Gap=     0.409 Goal=   None    Shift=    0.000
 GapD=    0.409 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.51D-02 MaxDP=3.55D+00              OVMax= 7.34D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.12D-02    CP:  1.19D+00
 E= -2903.93671406030     Delta-E=       -0.392617945806 Rises=F Damp=T
 DIIS: error= 3.32D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2903.93671406030     IErMin= 2 ErrMin= 3.32D-02
 ErrMax= 3.32D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D+00 BMatP= 1.46D+01
 IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01
 Coeff-Com:  0.285D+00 0.715D+00
 Coeff-En:   0.356D+00 0.644D+00
 Coeff:      0.309D+00 0.691D+00
 Gap=     0.392 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=1.30D-02 MaxDP=3.09D+00 DE=-3.93D-01 OVMax= 9.64D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.33D-03    CP:  8.95D-01  3.38D-01
 E= -2904.89634892068     Delta-E=       -0.959634860376 Rises=F Damp=F
 DIIS: error= 5.54D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2904.89634892068     IErMin= 3 ErrMin= 5.54D-03
 ErrMax= 5.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-01 BMatP= 4.12D+00
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.54D-02
 Coeff-Com:  0.427D-01 0.170D+00 0.788D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.404D-01 0.160D+00 0.799D+00
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=3.03D-03 MaxDP=6.14D-01 DE=-9.60D-01 OVMax= 4.31D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.60D-03    CP:  9.01D-01  3.17D-01  7.60D-01
 E= -2904.93315487068     Delta-E=       -0.036805949998 Rises=F Damp=F
 DIIS: error= 3.29D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2904.93315487068     IErMin= 4 ErrMin= 3.29D-03
 ErrMax= 3.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 3.27D-01
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02
 Coeff-Com: -0.118D-01 0.286D-01 0.371D+00 0.612D+00
 Coeff-En:   0.000D+00 0.000D+00 0.213D+00 0.787D+00
 Coeff:     -0.115D-01 0.277D-01 0.366D+00 0.618D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.56D-04 MaxDP=1.36D-01 DE=-3.68D-02 OVMax= 2.46D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.11D-04    CP:  9.02D-01  3.21D-01  8.10D-01  8.82D-01
 E= -2904.95349456562     Delta-E=       -0.020339694942 Rises=F Damp=F
 DIIS: error= 1.32D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2904.95349456562     IErMin= 5 ErrMin= 1.32D-03
 ErrMax= 1.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-03 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
 Coeff-Com: -0.103D-01 0.155D-01 0.107D+00 0.240D+00 0.648D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.153D-01 0.105D+00 0.237D+00 0.653D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=3.57D-02 DE=-2.03D-02 OVMax= 6.46D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-04    CP:  9.02D-01  3.32D-01  8.07D-01  8.82D-01  9.85D-01
 E= -2904.95455879420     Delta-E=       -0.001064228583 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2904.95455879420     IErMin= 6 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 6.63D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03
 Coeff-Com: -0.465D-02 0.627D-02-0.129D-01 0.309D-02 0.278D+00 0.730D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.463D-02 0.625D-02-0.128D-01 0.307D-02 0.277D+00 0.731D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=3.52D-02 DE=-1.06D-03 OVMax= 8.87D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.44D-05    CP:  9.04D-01  3.39D-01  8.04D-01  9.08D-01  1.01D+00
                    CP:  8.82D-01
 E= -2904.95484898440     Delta-E=       -0.000290190196 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2904.95484898440     IErMin= 7 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.12D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com: -0.475D-03 0.395D-03-0.183D-01-0.350D-01-0.303D-01 0.199D+00
 Coeff-Com:  0.885D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.474D-03 0.394D-03-0.183D-01-0.349D-01-0.303D-01 0.198D+00
 Coeff:      0.885D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.45D-05 MaxDP=1.56D-02 DE=-2.90D-04 OVMax= 6.62D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.06D-05    CP:  9.06D-01  3.44D-01  8.02D-01  9.11D-01  1.04D+00
                    CP:  9.68D-01  1.23D+00
 E= -2904.95492059796     Delta-E=       -0.000071613565 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2904.95492059796     IErMin= 8 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 1.31D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
 Coeff-Com:  0.576D-03-0.734D-03-0.265D-02-0.114D-01-0.723D-01-0.883D-01
 Coeff-Com:  0.342D+00 0.833D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.576D-03-0.732D-03-0.264D-02-0.114D-01-0.721D-01-0.881D-01
 Coeff:      0.341D+00 0.833D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.19D-05 MaxDP=4.76D-03 DE=-7.16D-05 OVMax= 3.92D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  9.07D-01  3.46D-01  8.00D-01  9.11D-01  1.05D+00
                    CP:  1.01D+00  1.43D+00  1.08D+00
 E= -2904.95494604628     Delta-E=       -0.000025448324 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2904.95494604628     IErMin= 9 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.42D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com: -0.589D-04 0.328D-03 0.301D-02 0.505D-02-0.762D-02-0.435D-01
 Coeff-Com: -0.724D-01 0.150D+00 0.966D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.588D-04 0.327D-03 0.301D-02 0.505D-02-0.761D-02-0.434D-01
 Coeff:     -0.724D-01 0.149D+00 0.966D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=3.70D-03 DE=-2.54D-05 OVMax= 2.00D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.08D-06    CP:  9.07D-01  3.47D-01  8.00D-01  9.08D-01  1.04D+00
                    CP:  1.01D+00  1.53D+00  1.26D+00  1.41D+00
 E= -2904.95495803471     Delta-E=       -0.000011988422 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2904.95495803471     IErMin=10 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 1.02D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com: -0.268D-03 0.521D-03 0.197D-02 0.550D-02 0.153D-01 0.472D-02
 Coeff-Com: -0.118D+00-0.181D+00 0.295D+00 0.976D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.268D-03 0.521D-03 0.197D-02 0.549D-02 0.152D-01 0.472D-02
 Coeff:     -0.118D+00-0.181D+00 0.295D+00 0.976D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.91D-03 DE=-1.20D-05 OVMax= 1.66D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  9.07D-01  3.48D-01  8.00D-01  9.08D-01  1.03D+00
                    CP:  1.01D+00  1.60D+00  1.38D+00  1.83D+00  1.58D+00
 E= -2904.95496807072     Delta-E=       -0.000010036010 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2904.95496807072     IErMin=11 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 6.05D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com:  0.142D-04-0.205D-03-0.172D-02-0.236D-02 0.745D-02 0.265D-01
 Coeff-Com:  0.266D-01-0.150D+00-0.643D+00 0.267D+00 0.147D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.142D-04-0.204D-03-0.172D-02-0.236D-02 0.744D-02 0.265D-01
 Coeff:      0.266D-01-0.150D+00-0.642D+00 0.266D+00 0.147D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.39D-03 DE=-1.00D-05 OVMax= 2.85D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.36D-06    CP:  9.07D-01  3.49D-01  7.99D-01  9.07D-01  1.04D+00
                    CP:  1.01D+00  1.69D+00  1.49D+00  2.41D+00  2.52D+00
                    CP:  2.09D+00
 E= -2904.95498108351     Delta-E=       -0.000013012795 Rises=F Damp=F
 DIIS: error= 8.22D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2904.95498108351     IErMin=12 ErrMin= 8.22D-05
 ErrMax= 8.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 3.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-03-0.709D-03-0.248D-02-0.560D-02-0.258D-02 0.185D-01
 Coeff-Com:  0.970D-01 0.300D-01-0.523D+00-0.527D+00 0.654D+00 0.126D+01
 Coeff:      0.295D-03-0.709D-03-0.248D-02-0.560D-02-0.258D-02 0.185D-01
 Coeff:      0.970D-01 0.300D-01-0.523D+00-0.527D+00 0.654D+00 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.78D-05 MaxDP=2.69D-03 DE=-1.30D-05 OVMax= 3.07D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.61D-06    CP:  9.07D-01  3.49D-01  7.99D-01  9.06D-01  1.03D+00
                    CP:  1.02D+00  1.77D+00  1.55D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00
 E= -2904.95499089586     Delta-E=       -0.000009812344 Rises=F Damp=F
 DIIS: error= 5.17D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2904.95499089586     IErMin=13 ErrMin= 5.17D-05
 ErrMax= 5.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.205D-03 0.437D-04-0.761D-03-0.707D-03 0.142D-03
 Coeff-Com:  0.121D-01 0.767D-01 0.210D+00-0.275D+00-0.813D+00 0.354D+00
 Coeff-Com:  0.144D+01
 Coeff:      0.139D-03-0.205D-03 0.437D-04-0.761D-03-0.707D-03 0.142D-03
 Coeff:      0.121D-01 0.767D-01 0.210D+00-0.275D+00-0.813D+00 0.354D+00
 Coeff:      0.144D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.97D-03 DE=-9.81D-06 OVMax= 3.13D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.49D-06    CP:  9.07D-01  3.49D-01  7.99D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.85D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00
 E= -2904.95499642062     Delta-E=       -0.000005524762 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2904.95499642062     IErMin=14 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 1.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.449D-04 0.160D-03 0.795D-03 0.140D-02-0.632D-03-0.684D-02
 Coeff-Com: -0.209D-01 0.319D-01 0.223D+00 0.362D-01-0.540D+00-0.256D+00
 Coeff-Com:  0.604D+00 0.927D+00
 Coeff:     -0.449D-04 0.160D-03 0.795D-03 0.140D-02-0.632D-03-0.684D-02
 Coeff:     -0.209D-01 0.319D-01 0.223D+00 0.362D-01-0.540D+00-0.256D+00
 Coeff:      0.604D+00 0.927D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.82D-06 MaxDP=1.01D-03 DE=-5.52D-06 OVMax= 1.48D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.63D-06    CP:  9.07D-01  3.49D-01  7.99D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.88D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00  1.68D+00
 E= -2904.95499740889     Delta-E=       -0.000000988275 Rises=F Damp=F
 DIIS: error= 7.14D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2904.95499740889     IErMin=15 ErrMin= 7.14D-06
 ErrMax= 7.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 3.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-04 0.550D-04 0.530D-04 0.185D-03-0.166D-02-0.374D-02
 Coeff-Com: -0.511D-03 0.127D-02-0.219D-01 0.141D-01 0.955D-01-0.237D-01
 Coeff-Com: -0.217D+00 0.304D-01 0.113D+01
 Coeff:     -0.287D-04 0.550D-04 0.530D-04 0.185D-03-0.166D-02-0.374D-02
 Coeff:     -0.511D-03 0.127D-02-0.219D-01 0.141D-01 0.955D-01-0.237D-01
 Coeff:     -0.217D+00 0.304D-01 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=3.66D-04 DE=-9.88D-07 OVMax= 3.73D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.07D-01  3.49D-01  7.98D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.88D+00  1.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.86D+00  1.27D+00
 E= -2904.95499753024     Delta-E=       -0.000000121348 Rises=F Damp=F
 DIIS: error= 3.95D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2904.95499753024     IErMin=16 ErrMin= 3.95D-06
 ErrMax= 3.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 9.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-06-0.168D-04-0.927D-04-0.126D-03-0.222D-03 0.109D-03
 Coeff-Com:  0.343D-02-0.634D-02-0.433D-01 0.205D-02 0.136D+00 0.464D-01
 Coeff-Com: -0.209D+00-0.233D+00 0.353D+00 0.951D+00
 Coeff:     -0.203D-06-0.168D-04-0.927D-04-0.126D-03-0.222D-03 0.109D-03
 Coeff:      0.343D-02-0.634D-02-0.433D-01 0.205D-02 0.136D+00 0.464D-01
 Coeff:     -0.209D+00-0.233D+00 0.353D+00 0.951D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=3.15D-04 DE=-1.21D-07 OVMax= 1.34D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.11D-07    CP:  9.07D-01  3.49D-01  7.98D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.88D+00  1.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  1.45D+00
                    CP:  1.69D+00
 E= -2904.95499756641     Delta-E=       -0.000000036169 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2904.95499756641     IErMin=17 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-09 BMatP= 2.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-05-0.125D-04-0.389D-04-0.740D-04 0.754D-03 0.177D-02
 Coeff-Com: -0.235D-03-0.376D-02 0.371D-02 0.393D-02-0.187D-01-0.347D-02
 Coeff-Com:  0.558D-01-0.743D-02-0.340D+00-0.294D-02 0.131D+01
 Coeff:      0.684D-05-0.125D-04-0.389D-04-0.740D-04 0.754D-03 0.177D-02
 Coeff:     -0.235D-03-0.376D-02 0.371D-02 0.393D-02-0.187D-01-0.347D-02
 Coeff:      0.558D-01-0.743D-02-0.340D+00-0.294D-02 0.131D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=2.76D-04 DE=-3.62D-08 OVMax= 9.30D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  9.07D-01  3.49D-01  7.98D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.88D+00  1.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  1.53D+00
                    CP:  2.26D+00  1.50D+00
 E= -2904.95499758160     Delta-E=       -0.000000015194 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2904.95499758160     IErMin=18 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 6.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-05 0.618D-06 0.827D-05-0.995D-06 0.158D-03 0.316D-03
 Coeff-Com: -0.379D-03 0.141D-02 0.796D-02-0.395D-02-0.324D-01-0.537D-02
 Coeff-Com:  0.607D-01 0.495D-01-0.157D+00-0.249D+00 0.214D+00 0.111D+01
 Coeff:      0.119D-05 0.618D-06 0.827D-05-0.995D-06 0.158D-03 0.316D-03
 Coeff:     -0.379D-03 0.141D-02 0.796D-02-0.395D-02-0.324D-01-0.537D-02
 Coeff:      0.607D-01 0.495D-01-0.157D+00-0.249D+00 0.214D+00 0.111D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.64D-07 MaxDP=1.37D-04 DE=-1.52D-08 OVMax= 4.49D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  9.07D-01  3.49D-01  7.98D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.88D+00  1.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.57D+00
                    CP:  2.55D+00  1.74D+00  1.43D+00
 E= -2904.95499758670     Delta-E=       -0.000000005100 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2904.95499758670     IErMin=19 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-05 0.432D-05 0.224D-04 0.367D-04-0.144D-03-0.466D-03
 Coeff-Com: -0.137D-03 0.119D-02 0.125D-02-0.135D-02-0.148D-02 0.121D-02
 Coeff-Com: -0.554D-02 0.491D-02 0.602D-01-0.805D-02-0.294D+00 0.575D-01
 Coeff-Com:  0.118D+01
 Coeff:     -0.231D-05 0.432D-05 0.224D-04 0.367D-04-0.144D-03-0.466D-03
 Coeff:     -0.137D-03 0.119D-02 0.125D-02-0.135D-02-0.148D-02 0.121D-02
 Coeff:     -0.554D-02 0.491D-02 0.602D-01-0.805D-02-0.294D+00 0.575D-01
 Coeff:      0.118D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=5.07D-05 DE=-5.10D-09 OVMax= 3.17D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.69D-08    CP:  9.07D-01  3.49D-01  7.98D-01  9.04D-01  1.03D+00
                    CP:  1.02D+00  1.88D+00  1.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.58D+00
                    CP:  2.64D+00  1.83D+00  1.64D+00  1.41D+00
 E= -2904.95499758896     Delta-E=       -0.000000002256 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95499758896     IErMin=20 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-06-0.663D-06-0.291D-05 0.631D-06-0.752D-04-0.160D-03
 Coeff-Com:  0.316D-04-0.665D-03-0.200D-02 0.249D-02 0.107D-01 0.133D-02
 Coeff-Com: -0.232D-01-0.197D-01 0.614D-01 0.117D+00-0.698D-01-0.552D+00
 Coeff-Com: -0.974D-01 0.157D+01
 Coeff:     -0.112D-06-0.663D-06-0.291D-05 0.631D-06-0.752D-04-0.160D-03
 Coeff:      0.316D-04-0.665D-03-0.200D-02 0.249D-02 0.107D-01 0.133D-02
 Coeff:     -0.232D-01-0.197D-01 0.614D-01 0.117D+00-0.698D-01-0.552D+00
 Coeff:     -0.974D-01 0.157D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=1.69D-05 DE=-2.26D-09 OVMax= 3.98D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2904.95499759074     Delta-E=       -0.000000001781 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95499759074     IErMin=20 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 6.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-07-0.124D-04-0.804D-05 0.145D-03 0.382D-03-0.189D-03
 Coeff-Com: -0.134D-02-0.117D-02 0.306D-02 0.245D-02-0.419D-02 0.137D-02
 Coeff-Com:  0.167D-02-0.288D-01-0.201D-01 0.182D+00 0.482D-01-0.823D+00
 Coeff-Com: -0.221D+00 0.186D+01
 Coeff:     -0.573D-07-0.124D-04-0.804D-05 0.145D-03 0.382D-03-0.189D-03
 Coeff:     -0.134D-02-0.117D-02 0.306D-02 0.245D-02-0.419D-02 0.137D-02
 Coeff:      0.167D-02-0.288D-01-0.201D-01 0.182D+00 0.482D-01-0.823D+00
 Coeff:     -0.221D+00 0.186D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=1.43D-05 DE=-1.78D-09 OVMax= 4.99D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00
 E= -2904.95499759243     Delta-E=       -0.000000001689 Rises=F Damp=F
 DIIS: error= 4.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95499759243     IErMin=20 ErrMin= 4.86D-07
 ErrMax= 4.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 3.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-06-0.247D-05 0.405D-04 0.949D-04 0.322D-04 0.333D-03
 Coeff-Com:  0.594D-03-0.154D-02-0.445D-02 0.496D-04 0.108D-01 0.817D-02
 Coeff-Com: -0.317D-01-0.609D-01 0.483D-01 0.287D+00 0.258D-01-0.860D+00
 Coeff-Com:  0.282D-01 0.155D+01
 Coeff:     -0.650D-06-0.247D-05 0.405D-04 0.949D-04 0.322D-04 0.333D-03
 Coeff:      0.594D-03-0.154D-02-0.445D-02 0.496D-04 0.108D-01 0.817D-02
 Coeff:     -0.317D-01-0.609D-01 0.483D-01 0.287D+00 0.258D-01-0.860D+00
 Coeff:      0.282D-01 0.155D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.72D-05 DE=-1.69D-09 OVMax= 3.85D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.71D-08    CP:  1.00D+00  1.71D+00
 E= -2904.95499759318     Delta-E=       -0.000000000749 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95499759318     IErMin=20 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-05-0.161D-04-0.392D-04 0.963D-04 0.338D-03 0.276D-03
 Coeff-Com: -0.119D-02-0.157D-02 0.125D-02 0.267D-02 0.119D-02-0.397D-02
 Coeff-Com: -0.101D-01-0.277D-01 0.687D-01 0.220D+00-0.211D+00-0.477D+00
 Coeff-Com:  0.475D+00 0.963D+00
 Coeff:     -0.384D-05-0.161D-04-0.392D-04 0.963D-04 0.338D-03 0.276D-03
 Coeff:     -0.119D-02-0.157D-02 0.125D-02 0.267D-02 0.119D-02-0.397D-02
 Coeff:     -0.101D-01-0.277D-01 0.687D-01 0.220D+00-0.211D+00-0.477D+00
 Coeff:      0.475D+00 0.963D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.31D-08 MaxDP=4.36D-06 DE=-7.49D-10 OVMax= 1.39D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.56D-08    CP:  1.00D+00  1.90D+00  1.50D+00
 E= -2904.95499759317     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2904.95499759318     IErMin=20 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-05-0.181D-04-0.225D-04-0.130D-03-0.774D-05 0.492D-03
 Coeff-Com:  0.787D-03-0.207D-03-0.224D-02-0.162D-02 0.727D-02 0.153D-01
 Coeff-Com: -0.156D-01-0.723D-01 0.189D-01 0.224D+00-0.553D-01-0.446D+00
 Coeff-Com:  0.132D+00 0.119D+01
 Coeff:     -0.319D-05-0.181D-04-0.225D-04-0.130D-03-0.774D-05 0.492D-03
 Coeff:      0.787D-03-0.207D-03-0.224D-02-0.162D-02 0.727D-02 0.153D-01
 Coeff:     -0.156D-01-0.723D-01 0.189D-01 0.224D+00-0.553D-01-0.446D+00
 Coeff:      0.132D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=3.95D-06 DE= 1.27D-11 OVMax= 7.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.99D+00  1.81D+00  1.33D+00
 E= -2904.95499759332     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 9.95D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95499759332     IErMin=20 ErrMin= 9.95D-08
 ErrMax= 9.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05-0.992D-05-0.584D-04-0.788D-04 0.234D-03 0.359D-03
 Coeff-Com: -0.240D-03-0.714D-03-0.245D-03 0.222D-02 0.333D-02-0.234D-03
 Coeff-Com: -0.225D-01-0.248D-01 0.798D-01 0.529D-01-0.172D+00-0.122D+00
 Coeff-Com:  0.260D+00 0.945D+00
 Coeff:      0.238D-05-0.992D-05-0.584D-04-0.788D-04 0.234D-03 0.359D-03
 Coeff:     -0.240D-03-0.714D-03-0.245D-03 0.222D-02 0.333D-02-0.234D-03
 Coeff:     -0.225D-01-0.248D-01 0.798D-01 0.529D-01-0.172D+00-0.122D+00
 Coeff:      0.260D+00 0.945D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.96D-06 DE=-1.53D-10 OVMax= 2.26D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.00D+00  2.00D+00  1.87D+00  1.45D+00  1.40D+00
 E= -2904.95499759322     Delta-E=        0.000000000097 Rises=F Damp=F
 DIIS: error= 9.38D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2904.95499759332     IErMin=20 ErrMin= 9.38D-08
 ErrMax= 9.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 3.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-06 0.269D-04-0.488D-04-0.998D-04 0.312D-05 0.123D-03
 Coeff-Com:  0.197D-03 0.335D-04-0.114D-02-0.251D-02 0.470D-02 0.120D-01
 Coeff-Com: -0.154D-01-0.421D-01 0.322D-01 0.976D-01-0.722D-01-0.341D+00
 Coeff-Com:  0.171D+00 0.116D+01
 Coeff:     -0.893D-06 0.269D-04-0.488D-04-0.998D-04 0.312D-05 0.123D-03
 Coeff:      0.197D-03 0.335D-04-0.114D-02-0.251D-02 0.470D-02 0.120D-01
 Coeff:     -0.154D-01-0.421D-01 0.322D-01 0.976D-01-0.722D-01-0.341D+00
 Coeff:      0.171D+00 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.25D-09 MaxDP=1.09D-06 DE= 9.73D-11 OVMax= 1.78D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.58D-09    CP:  1.00D+00  2.01D+00  1.89D+00  1.56D+00  1.70D+00
                    CP:  1.41D+00
 E= -2904.95499759325     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 7.92D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2904.95499759332     IErMin=20 ErrMin= 7.92D-08
 ErrMax= 7.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-04 0.135D-03-0.116D-03-0.415D-03 0.987D-04 0.590D-03
 Coeff-Com:  0.247D-03-0.167D-02-0.193D-02 0.112D-02 0.124D-01 0.120D-01
 Coeff-Com: -0.444D-01-0.252D-01 0.939D-01 0.595D-01-0.143D+00-0.508D+00
 Coeff-Com: -0.270D-01 0.157D+01
 Coeff:      0.442D-04 0.135D-03-0.116D-03-0.415D-03 0.987D-04 0.590D-03
 Coeff:      0.247D-03-0.167D-02-0.193D-02 0.112D-02 0.124D-01 0.120D-01
 Coeff:     -0.444D-01-0.252D-01 0.939D-01 0.595D-01-0.143D+00-0.508D+00
 Coeff:     -0.270D-01 0.157D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.76D-09 MaxDP=1.85D-06 DE=-2.64D-11 OVMax= 2.04D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.00D+00  2.01D+00  1.90D+00  1.61D+00  1.94D+00
                    CP:  1.81D+00  2.12D+00
 E= -2904.95499759327     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 5.75D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2904.95499759332     IErMin=20 ErrMin= 5.75D-08
 ErrMax= 5.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04 0.144D-04-0.755D-05-0.175D-04-0.140D-03-0.193D-04
 Coeff-Com:  0.104D-02 0.142D-02-0.538D-02-0.603D-02 0.231D-01 0.203D-01
 Coeff-Com: -0.438D-01-0.500D-01 0.824D-01 0.238D+00-0.239D+00-0.914D+00
 Coeff-Com:  0.190D+00 0.170D+01
 Coeff:      0.300D-04 0.144D-04-0.755D-05-0.175D-04-0.140D-03-0.193D-04
 Coeff:      0.104D-02 0.142D-02-0.538D-02-0.603D-02 0.231D-01 0.203D-01
 Coeff:     -0.438D-01-0.500D-01 0.824D-01 0.238D+00-0.239D+00-0.914D+00
 Coeff:      0.190D+00 0.170D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=3.17D-06 DE=-2.00D-11 OVMax= 2.53D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.87D-09    CP:  1.00D+00  2.01D+00  1.90D+00  1.64D+00  2.15D+00
                    CP:  2.36D+00  3.00D+00  2.66D+00
 E= -2904.95499759330     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 2.81D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2904.95499759332     IErMin=20 ErrMin= 2.81D-08
 ErrMax= 2.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 7.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-04 0.652D-05-0.174D-03-0.157D-04 0.332D-03 0.777D-03
 Coeff-Com: -0.215D-03-0.173D-02-0.336D-02-0.386D-03 0.193D-01 0.444D-02
 Coeff-Com: -0.551D-01-0.617D-02 0.141D+00 0.176D+00-0.402D+00-0.738D+00
 Coeff-Com:  0.840D+00 0.103D+01
 Coeff:      0.486D-04 0.652D-05-0.174D-03-0.157D-04 0.332D-03 0.777D-03
 Coeff:     -0.215D-03-0.173D-02-0.336D-02-0.386D-03 0.193D-01 0.444D-02
 Coeff:     -0.551D-01-0.617D-02 0.141D+00 0.176D+00-0.402D+00-0.738D+00
 Coeff:      0.840D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.84D-09 MaxDP=1.99D-06 DE=-3.27D-11 OVMax= 1.62D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.37D-09    CP:  1.00D+00  2.01D+00  1.90D+00  1.62D+00  2.30D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2904.95499759327     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 9.62D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2904.95499759332     IErMin=20 ErrMin= 9.62D-09
 ErrMax= 9.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-14 BMatP= 3.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-04-0.190D-04 0.121D-03 0.115D-03-0.352D-03-0.486D-03
 Coeff-Com:  0.896D-03 0.110D-02-0.317D-02 0.545D-03 0.494D-02-0.323D-02
 Coeff-Com: -0.118D-01-0.687D-02 0.962D-01 0.104D+00-0.263D+00-0.219D+00
 Coeff-Com:  0.317D+00 0.984D+00
 Coeff:     -0.404D-04-0.190D-04 0.121D-03 0.115D-03-0.352D-03-0.486D-03
 Coeff:      0.896D-03 0.110D-02-0.317D-02 0.545D-03 0.494D-02-0.323D-02
 Coeff:     -0.118D-01-0.687D-02 0.962D-01 0.104D+00-0.263D+00-0.219D+00
 Coeff:      0.317D+00 0.984D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=5.12D-07 DE= 3.37D-11 OVMax= 5.83D-07

 Error on total polarization charges =  0.01673
 SCF Done:  E(UBHandHLYP) =  -2904.95499759     A.U. after   30 cycles
            NFock= 30  Conv=0.28D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900828446585D+03 PE=-1.121358891258D+04 EE= 3.238004078800D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 09:40:12 2021, MaxMem=  4294967296 cpu:     14038.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.93608060D+02


 **** Warning!!: The largest beta MO coefficient is  0.95517660D+02

 Leave Link  801 at Tue Aug  3 09:40:12 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 09:40:16 2021, MaxMem=  4294967296 cpu:        59.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 09:40:17 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 09:55:02 2021, MaxMem=  4294967296 cpu:     14065.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.66D+02 2.77D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.78D+01 4.94D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.07D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.26D-03 8.36D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.59D-05 5.05D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.41D-07 4.37D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.99D-09 4.87D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.04D-11 4.33D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.36D-13 4.96D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D-14 5.21D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.37D-15 1.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      220.84 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 11:22:49 2021, MaxMem=  4294967296 cpu:     84145.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37844-102.75045 -39.75250 -34.83632 -34.82345
 Alpha  occ. eigenvalues --  -34.79711 -19.76590 -19.76207 -19.71777 -19.71537
 Alpha  occ. eigenvalues --  -14.86825 -14.85505 -10.78697 -10.76823 -10.67341
 Alpha  occ. eigenvalues --  -10.66237 -10.64080 -10.60897 -10.60032 -10.58389
 Alpha  occ. eigenvalues --  -10.57764 -10.57146  -9.82701  -7.47774  -7.47445
 Alpha  occ. eigenvalues --   -7.47432  -4.78077  -3.24088  -3.21567  -3.16299
 Alpha  occ. eigenvalues --   -1.31843  -1.30773  -1.21856  -1.20914  -1.10938
 Alpha  occ. eigenvalues --   -1.08409  -0.98450  -0.93684  -0.88105  -0.86901
 Alpha  occ. eigenvalues --   -0.85330  -0.82576  -0.80121  -0.75935  -0.74915
 Alpha  occ. eigenvalues --   -0.70704  -0.69529  -0.66861  -0.65970  -0.65048
 Alpha  occ. eigenvalues --   -0.63988  -0.63495  -0.61216  -0.60252  -0.58479
 Alpha  occ. eigenvalues --   -0.58356  -0.57764  -0.56986  -0.55593  -0.54938
 Alpha  occ. eigenvalues --   -0.54532  -0.54154  -0.53809  -0.53173  -0.53034
 Alpha  occ. eigenvalues --   -0.52121  -0.51318  -0.50151  -0.48807  -0.47967
 Alpha  occ. eigenvalues --   -0.47318  -0.46092  -0.45188  -0.44977  -0.44414
 Alpha  occ. eigenvalues --   -0.44052  -0.43347  -0.42544  -0.41677  -0.41339
 Alpha  occ. eigenvalues --   -0.40995  -0.40184  -0.39212  -0.35106  -0.34625
 Alpha  occ. eigenvalues --   -0.34436  -0.34107
 Alpha virt. eigenvalues --   -0.00867   0.00514   0.01087   0.01538   0.01953
 Alpha virt. eigenvalues --    0.02187   0.02666   0.03274   0.03630   0.04298
 Alpha virt. eigenvalues --    0.04424   0.04861   0.04983   0.05226   0.05409
 Alpha virt. eigenvalues --    0.06343   0.06655   0.06873   0.07119   0.07273
 Alpha virt. eigenvalues --    0.08178   0.08370   0.08550   0.09134   0.09361
 Alpha virt. eigenvalues --    0.09927   0.10355   0.10684   0.10966   0.11162
 Alpha virt. eigenvalues --    0.11554   0.11755   0.12074   0.12290   0.12985
 Alpha virt. eigenvalues --    0.13369   0.13425   0.13784   0.14172   0.14280
 Alpha virt. eigenvalues --    0.14561   0.15143   0.15363   0.15531   0.15627
 Alpha virt. eigenvalues --    0.15858   0.16017   0.16146   0.16408   0.16588
 Alpha virt. eigenvalues --    0.16718   0.17327   0.17509   0.17790   0.18127
 Alpha virt. eigenvalues --    0.18426   0.18576   0.18722   0.19009   0.19337
 Alpha virt. eigenvalues --    0.19546   0.19871   0.20248   0.20651   0.20985
 Alpha virt. eigenvalues --    0.21089   0.21207   0.21511   0.22134   0.22529
 Alpha virt. eigenvalues --    0.22921   0.23114   0.23375   0.23816   0.24106
 Alpha virt. eigenvalues --    0.24332   0.24724   0.25099   0.25599   0.25885
 Alpha virt. eigenvalues --    0.26296   0.26740   0.26881   0.27155   0.27582
 Alpha virt. eigenvalues --    0.28064   0.28366   0.28779   0.29458   0.29667
 Alpha virt. eigenvalues --    0.30161   0.30611   0.30749   0.31160   0.31250
 Alpha virt. eigenvalues --    0.31866   0.32303   0.32521   0.32955   0.33265
 Alpha virt. eigenvalues --    0.33409   0.33939   0.34243   0.34524   0.34772
 Alpha virt. eigenvalues --    0.35146   0.35907   0.36631   0.36675   0.37047
 Alpha virt. eigenvalues --    0.37279   0.37588   0.37923   0.38421   0.38763
 Alpha virt. eigenvalues --    0.39439   0.39570   0.40033   0.41455   0.41707
 Alpha virt. eigenvalues --    0.42007   0.42412   0.43071   0.43587   0.44535
 Alpha virt. eigenvalues --    0.45233   0.45858   0.46149   0.46819   0.47148
 Alpha virt. eigenvalues --    0.47502   0.49212   0.50101   0.50375   0.50753
 Alpha virt. eigenvalues --    0.51074   0.51517   0.52176   0.53135   0.54082
 Alpha virt. eigenvalues --    0.54292   0.55095   0.55314   0.55874   0.56342
 Alpha virt. eigenvalues --    0.58136   0.58542   0.59027   0.59215   0.60715
 Alpha virt. eigenvalues --    0.61107   0.62170   0.62879   0.63482   0.64262
 Alpha virt. eigenvalues --    0.64800   0.65823   0.66029   0.66701   0.67074
 Alpha virt. eigenvalues --    0.68221   0.69893   0.70250   0.70403   0.71204
 Alpha virt. eigenvalues --    0.71609   0.72796   0.73084   0.74033   0.74389
 Alpha virt. eigenvalues --    0.74830   0.75746   0.75907   0.76261   0.76443
 Alpha virt. eigenvalues --    0.77132   0.77748   0.77902   0.78090   0.78945
 Alpha virt. eigenvalues --    0.80326   0.80826   0.81180   0.81729   0.82484
 Alpha virt. eigenvalues --    0.82680   0.83073   0.83825   0.84134   0.84756
 Alpha virt. eigenvalues --    0.85682   0.86577   0.87230   0.88124   0.88939
 Alpha virt. eigenvalues --    0.89440   0.90512   0.93188   0.93950   0.95980
 Alpha virt. eigenvalues --    0.97858   0.98206   0.99328   0.99951   1.00679
 Alpha virt. eigenvalues --    1.03746   1.05208   1.06146   1.07211   1.07443
 Alpha virt. eigenvalues --    1.08598   1.10638   1.11045   1.11649   1.13492
 Alpha virt. eigenvalues --    1.14205   1.15132   1.16435   1.18096   1.18680
 Alpha virt. eigenvalues --    1.19089   1.20164   1.21844   1.22813   1.23755
 Alpha virt. eigenvalues --    1.24234   1.26255   1.27201   1.28295   1.29224
 Alpha virt. eigenvalues --    1.31015   1.31811   1.32886   1.33696   1.35215
 Alpha virt. eigenvalues --    1.36608   1.37242   1.38528   1.39130   1.40486
 Alpha virt. eigenvalues --    1.43004   1.44256   1.44527   1.45399   1.48760
 Alpha virt. eigenvalues --    1.50589   1.51760   1.52864   1.53620   1.54221
 Alpha virt. eigenvalues --    1.55328   1.56068   1.56630   1.57301   1.57709
 Alpha virt. eigenvalues --    1.58276   1.59678   1.60096   1.61586   1.62507
 Alpha virt. eigenvalues --    1.63871   1.64439   1.65499   1.66431   1.66671
 Alpha virt. eigenvalues --    1.68131   1.68491   1.69298   1.69786   1.71223
 Alpha virt. eigenvalues --    1.71861   1.72353   1.73366   1.73702   1.74405
 Alpha virt. eigenvalues --    1.75016   1.76364   1.76736   1.77963   1.78761
 Alpha virt. eigenvalues --    1.79666   1.80672   1.81589   1.82956   1.83342
 Alpha virt. eigenvalues --    1.83744   1.84872   1.87052   1.87463   1.88203
 Alpha virt. eigenvalues --    1.89237   1.89689   1.90332   1.90769   1.91821
 Alpha virt. eigenvalues --    1.93072   1.94167   1.95237   1.96177   1.97974
 Alpha virt. eigenvalues --    1.98454   1.99892   2.01574   2.02920   2.03318
 Alpha virt. eigenvalues --    2.04411   2.05773   2.06155   2.07439   2.09349
 Alpha virt. eigenvalues --    2.09493   2.10613   2.11599   2.13201   2.15194
 Alpha virt. eigenvalues --    2.15423   2.18537   2.19205   2.19996   2.21365
 Alpha virt. eigenvalues --    2.22428   2.23141   2.24121   2.25243   2.25840
 Alpha virt. eigenvalues --    2.27973   2.28476   2.29848   2.30278   2.30938
 Alpha virt. eigenvalues --    2.32727   2.34997   2.35561   2.38011   2.39490
 Alpha virt. eigenvalues --    2.40795   2.42723   2.45049   2.46026   2.47756
 Alpha virt. eigenvalues --    2.49218   2.50656   2.51069   2.52857   2.54674
 Alpha virt. eigenvalues --    2.55736   2.57675   2.59801   2.60286   2.61085
 Alpha virt. eigenvalues --    2.62437   2.63119   2.63947   2.64176   2.64579
 Alpha virt. eigenvalues --    2.65211   2.66077   2.66163   2.67036   2.68956
 Alpha virt. eigenvalues --    2.69948   2.70980   2.72039   2.73747   2.74332
 Alpha virt. eigenvalues --    2.76070   2.76545   2.77463   2.78383   2.79884
 Alpha virt. eigenvalues --    2.80154   2.81611   2.81885   2.83977   2.84238
 Alpha virt. eigenvalues --    2.85281   2.86860   2.88588   2.88946   2.90107
 Alpha virt. eigenvalues --    2.92063   2.93071   2.96397   2.97013   2.97641
 Alpha virt. eigenvalues --    2.99233   3.00442   3.01775   3.02752   3.04119
 Alpha virt. eigenvalues --    3.06615   3.08184   3.09683   3.10102   3.10647
 Alpha virt. eigenvalues --    3.11930   3.14090   3.15380   3.15497   3.18635
 Alpha virt. eigenvalues --    3.20349   3.23695   3.26240   3.27050   3.28195
 Alpha virt. eigenvalues --    3.31452   3.32490   3.33297   3.34486   3.35007
 Alpha virt. eigenvalues --    3.36126   3.39533   3.42428   3.43374   3.44761
 Alpha virt. eigenvalues --    3.49416   3.50272   3.54556   3.60434   3.62874
 Alpha virt. eigenvalues --    3.70764   3.73133   3.76497   3.76600   3.79507
 Alpha virt. eigenvalues --    3.85443   3.93387   3.94108   3.94792   3.95151
 Alpha virt. eigenvalues --    3.98049   3.98385   3.98753   3.99580   4.01061
 Alpha virt. eigenvalues --    4.01576   4.02243   4.02903   4.04300   4.05482
 Alpha virt. eigenvalues --    4.07076   4.08517   4.09645   4.11477   4.16771
 Alpha virt. eigenvalues --    4.23353   4.24504   4.25560   4.26260   4.32371
 Alpha virt. eigenvalues --    4.39003   4.40721   4.47285   4.47776   4.48802
 Alpha virt. eigenvalues --    4.54400   4.88756   4.89788   4.98751   4.99401
 Alpha virt. eigenvalues --    5.19178   5.20659   5.26669   5.30092   5.48019
 Alpha virt. eigenvalues --    5.49389   5.61049   5.62727   5.86059   5.89989
 Alpha virt. eigenvalues --    6.12116   6.15248   7.62136   7.66279   7.67217
 Alpha virt. eigenvalues --    7.72404   7.79636  10.07470  10.14318  10.20301
 Alpha virt. eigenvalues --   10.32525  24.21366  24.21804  24.23397  24.25853
 Alpha virt. eigenvalues --   24.27962  24.29688  24.40793  24.41481  24.42356
 Alpha virt. eigenvalues --   24.43277  26.30932  26.51396  26.83162  33.00605
 Alpha virt. eigenvalues --   36.10580  36.12634  43.73197  43.77691  43.86625
 Alpha virt. eigenvalues --   50.50087  50.52586  50.62313  50.63252 185.53466
 Alpha virt. eigenvalues --  217.12210 982.32614
  Beta  occ. eigenvalues -- -325.37842-102.74972 -39.72319 -34.79693 -34.79337
  Beta  occ. eigenvalues --  -34.78875 -19.76582 -19.76207 -19.71610 -19.71530
  Beta  occ. eigenvalues --  -14.86620 -14.85280 -10.78699 -10.76821 -10.67346
  Beta  occ. eigenvalues --  -10.66244 -10.64077 -10.60891 -10.60033 -10.58388
  Beta  occ. eigenvalues --  -10.57764 -10.57144  -9.82627  -7.47525  -7.47401
  Beta  occ. eigenvalues --   -7.47390  -4.71581  -3.14110  -3.13216  -3.12631
  Beta  occ. eigenvalues --   -1.31740  -1.30769  -1.21630  -1.20901  -1.10663
  Beta  occ. eigenvalues --   -1.08062  -0.98315  -0.93605  -0.88066  -0.86336
  Beta  occ. eigenvalues --   -0.85294  -0.82571  -0.80118  -0.75821  -0.74852
  Beta  occ. eigenvalues --   -0.70658  -0.69439  -0.66112  -0.65737  -0.64490
  Beta  occ. eigenvalues --   -0.63542  -0.62039  -0.60111  -0.58674  -0.58110
  Beta  occ. eigenvalues --   -0.57364  -0.56748  -0.54736  -0.54588  -0.53919
  Beta  occ. eigenvalues --   -0.53070  -0.52426  -0.51969  -0.51527  -0.50986
  Beta  occ. eigenvalues --   -0.50829  -0.50014  -0.48448  -0.47926  -0.46958
  Beta  occ. eigenvalues --   -0.46119  -0.45265  -0.44859  -0.44559  -0.43976
  Beta  occ. eigenvalues --   -0.43599  -0.42760  -0.42091  -0.41195  -0.40833
  Beta  occ. eigenvalues --   -0.40000  -0.39246  -0.37539  -0.34535  -0.34290
  Beta  occ. eigenvalues --   -0.34153
  Beta virt. eigenvalues --   -0.03802  -0.00814   0.00527   0.01095   0.01544
  Beta virt. eigenvalues --    0.01962   0.02201   0.02684   0.03285   0.03634
  Beta virt. eigenvalues --    0.04338   0.04432   0.04866   0.04996   0.05245
  Beta virt. eigenvalues --    0.05427   0.06351   0.06672   0.06912   0.07134
  Beta virt. eigenvalues --    0.07281   0.08183   0.08391   0.08563   0.09171
  Beta virt. eigenvalues --    0.09383   0.09935   0.10398   0.10736   0.10989
  Beta virt. eigenvalues --    0.11177   0.11562   0.11769   0.12118   0.12295
  Beta virt. eigenvalues --    0.12992   0.13384   0.13436   0.13797   0.14184
  Beta virt. eigenvalues --    0.14300   0.14578   0.15169   0.15438   0.15578
  Beta virt. eigenvalues --    0.15646   0.15925   0.16028   0.16157   0.16411
  Beta virt. eigenvalues --    0.16610   0.16735   0.17344   0.17521   0.17831
  Beta virt. eigenvalues --    0.18135   0.18452   0.18603   0.18765   0.19036
  Beta virt. eigenvalues --    0.19357   0.19595   0.19897   0.20297   0.20668
  Beta virt. eigenvalues --    0.21010   0.21102   0.21242   0.21535   0.22176
  Beta virt. eigenvalues --    0.22611   0.22954   0.23148   0.23399   0.23834
  Beta virt. eigenvalues --    0.24177   0.24357   0.24756   0.25153   0.25632
  Beta virt. eigenvalues --    0.25929   0.26317   0.26792   0.26900   0.27209
  Beta virt. eigenvalues --    0.27618   0.28097   0.28391   0.28824   0.29485
  Beta virt. eigenvalues --    0.29689   0.30198   0.30632   0.30769   0.31205
  Beta virt. eigenvalues --    0.31282   0.31933   0.32339   0.32553   0.32996
  Beta virt. eigenvalues --    0.33314   0.33445   0.33991   0.34274   0.34604
  Beta virt. eigenvalues --    0.34824   0.35178   0.35924   0.36675   0.36730
  Beta virt. eigenvalues --    0.37165   0.37334   0.37602   0.37962   0.38463
  Beta virt. eigenvalues --    0.38821   0.39495   0.39612   0.40063   0.41482
  Beta virt. eigenvalues --    0.41751   0.42047   0.42442   0.43123   0.43614
  Beta virt. eigenvalues --    0.44579   0.45317   0.45908   0.46180   0.46841
  Beta virt. eigenvalues --    0.47194   0.47518   0.49238   0.50188   0.50443
  Beta virt. eigenvalues --    0.50910   0.51123   0.51531   0.52273   0.53173
  Beta virt. eigenvalues --    0.54116   0.54357   0.55138   0.55439   0.55964
  Beta virt. eigenvalues --    0.56529   0.58208   0.58602   0.59082   0.59273
  Beta virt. eigenvalues --    0.60795   0.61138   0.62220   0.62938   0.63512
  Beta virt. eigenvalues --    0.64300   0.64850   0.65868   0.66143   0.66741
  Beta virt. eigenvalues --    0.67115   0.68250   0.69948   0.70295   0.70430
  Beta virt. eigenvalues --    0.71247   0.71664   0.72811   0.73108   0.74087
  Beta virt. eigenvalues --    0.74486   0.74844   0.75761   0.75928   0.76283
  Beta virt. eigenvalues --    0.76469   0.77168   0.77767   0.77962   0.78121
  Beta virt. eigenvalues --    0.78982   0.80382   0.80871   0.81229   0.81784
  Beta virt. eigenvalues --    0.82505   0.82701   0.83105   0.83832   0.84182
  Beta virt. eigenvalues --    0.84840   0.85736   0.86903   0.87265   0.88353
  Beta virt. eigenvalues --    0.88964   0.89483   0.90580   0.93272   0.94184
  Beta virt. eigenvalues --    0.96119   0.97966   0.98328   0.99525   0.99996
  Beta virt. eigenvalues --    1.00755   1.03836   1.05424   1.06182   1.07239
  Beta virt. eigenvalues --    1.07529   1.08740   1.10860   1.11100   1.11927
  Beta virt. eigenvalues --    1.13577   1.14372   1.15239   1.16527   1.18148
  Beta virt. eigenvalues --    1.18772   1.19139   1.20243   1.21896   1.22958
  Beta virt. eigenvalues --    1.23875   1.24324   1.26296   1.27294   1.28446
  Beta virt. eigenvalues --    1.29286   1.31082   1.31873   1.33016   1.33803
  Beta virt. eigenvalues --    1.35321   1.36628   1.37310   1.38746   1.39269
  Beta virt. eigenvalues --    1.40524   1.43063   1.44299   1.44600   1.45580
  Beta virt. eigenvalues --    1.48788   1.50622   1.51927   1.53032   1.53655
  Beta virt. eigenvalues --    1.54259   1.55380   1.56094   1.56677   1.57326
  Beta virt. eigenvalues --    1.57761   1.58331   1.59698   1.60156   1.62088
  Beta virt. eigenvalues --    1.62540   1.64211   1.64454   1.65537   1.66440
  Beta virt. eigenvalues --    1.66688   1.68185   1.68507   1.69441   1.69853
  Beta virt. eigenvalues --    1.71318   1.71919   1.72460   1.73392   1.73779
  Beta virt. eigenvalues --    1.74492   1.75166   1.76416   1.76799   1.78042
  Beta virt. eigenvalues --    1.78825   1.79749   1.80722   1.81648   1.82988
  Beta virt. eigenvalues --    1.83412   1.83772   1.84978   1.87163   1.87535
  Beta virt. eigenvalues --    1.88237   1.89387   1.89843   1.90447   1.90918
  Beta virt. eigenvalues --    1.91961   1.93162   1.94252   1.95430   1.96752
  Beta virt. eigenvalues --    1.98285   1.98617   2.00097   2.01675   2.02963
  Beta virt. eigenvalues --    2.03529   2.04620   2.05851   2.06243   2.07546
  Beta virt. eigenvalues --    2.09500   2.09623   2.10959   2.12041   2.13295
  Beta virt. eigenvalues --    2.15387   2.15536   2.18616   2.19326   2.20058
  Beta virt. eigenvalues --    2.21505   2.22558   2.23226   2.24155   2.25427
  Beta virt. eigenvalues --    2.25983   2.28128   2.28675   2.30026   2.30816
  Beta virt. eigenvalues --    2.31100   2.32918   2.35576   2.36484   2.38074
  Beta virt. eigenvalues --    2.39641   2.41708   2.42871   2.45118   2.46172
  Beta virt. eigenvalues --    2.47923   2.49344   2.50679   2.51512   2.52936
  Beta virt. eigenvalues --    2.55351   2.55849   2.57737   2.59835   2.60442
  Beta virt. eigenvalues --    2.61206   2.62505   2.63181   2.64103   2.64332
  Beta virt. eigenvalues --    2.64692   2.65243   2.66169   2.66209   2.67182
  Beta virt. eigenvalues --    2.69071   2.69973   2.71087   2.72296   2.73862
  Beta virt. eigenvalues --    2.74427   2.76102   2.76762   2.77532   2.78417
  Beta virt. eigenvalues --    2.79947   2.80212   2.81661   2.81972   2.84004
  Beta virt. eigenvalues --    2.84282   2.85299   2.86964   2.88628   2.89018
  Beta virt. eigenvalues --    2.90121   2.92145   2.93171   2.96436   2.97097
  Beta virt. eigenvalues --    2.97676   2.99306   3.00498   3.01832   3.02787
  Beta virt. eigenvalues --    3.04239   3.06697   3.08217   3.09781   3.10292
  Beta virt. eigenvalues --    3.10812   3.12019   3.14145   3.15418   3.15555
  Beta virt. eigenvalues --    3.18655   3.20401   3.23868   3.26299   3.27083
  Beta virt. eigenvalues --    3.28321   3.31552   3.32578   3.33350   3.34522
  Beta virt. eigenvalues --    3.35037   3.36195   3.39595   3.42458   3.43427
  Beta virt. eigenvalues --    3.44839   3.49501   3.50290   3.54631   3.60458
  Beta virt. eigenvalues --    3.62913   3.70853   3.73256   3.76611   3.76694
  Beta virt. eigenvalues --    3.79634   3.85469   3.93399   3.94120   3.94813
  Beta virt. eigenvalues --    3.95157   3.98070   3.98456   3.98772   3.99606
  Beta virt. eigenvalues --    4.01131   4.01844   4.02881   4.03483   4.05890
  Beta virt. eigenvalues --    4.07511   4.07626   4.09207   4.11487   4.16167
  Beta virt. eigenvalues --    4.21280   4.23602   4.24789   4.26068   4.26313
  Beta virt. eigenvalues --    4.34140   4.39370   4.41064   4.47365   4.47833
  Beta virt. eigenvalues --    4.49010   4.54605   4.88875   4.89921   4.98864
  Beta virt. eigenvalues --    4.99510   5.19179   5.20661   5.26739   5.30156
  Beta virt. eigenvalues --    5.48234   5.49542   5.61086   5.62732   5.86071
  Beta virt. eigenvalues --    5.90034   6.12169   6.15354   7.64086   7.67974
  Beta virt. eigenvalues --    7.68899   7.74492   7.90334  10.07591  10.16998
  Beta virt. eigenvalues --   10.23029  10.36040  24.21365  24.21803  24.23395
  Beta virt. eigenvalues --   24.25852  24.27964  24.29690  24.40794  24.41481
  Beta virt. eigenvalues --   24.42357  24.43278  26.30970  26.51433  26.83331
  Beta virt. eigenvalues --   33.03443  36.10762  36.12816  43.75233  43.79813
  Beta virt. eigenvalues --   43.89351  50.50089  50.52603  50.62391  50.63301
  Beta virt. eigenvalues --  185.54470 217.12265 982.32801
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   18.642127  -3.654752  -0.448314   0.011669   0.035188  -0.073754
     2  C   -3.654752   8.564555  -0.035830  -0.018765  -0.065591   0.079631
     3  C   -0.448314  -0.035830   5.993047   0.401864   0.412212   0.385992
     4  H    0.011669  -0.018765   0.401864   0.564443  -0.014044  -0.048918
     5  H    0.035188  -0.065591   0.412212  -0.014044   0.534440  -0.037309
     6  H   -0.073754   0.079631   0.385992  -0.048918  -0.037309   0.535702
     7  C    1.051074  -0.616375  -0.368007   0.000985  -0.009115  -0.016559
     8  H   -0.168652   0.020035   0.028181  -0.004634   0.001286  -0.002685
     9  H    0.012242   0.062025  -0.006573  -0.001775   0.004206   0.005147
    10  H    0.028205  -0.068321  -0.002177   0.001172  -0.002797   0.004498
    11  C   -7.699687   0.807892   0.498145  -0.000022  -0.007464  -0.009094
    12  O    0.351615  -0.041774  -0.015851   0.000707  -0.000056   0.000328
    13  N   -1.683818  -0.096324   0.115963  -0.009803  -0.009364   0.009332
    14  H   -0.059954   0.012655   0.013864  -0.000212  -0.000655   0.001416
    15  H   -0.137029   0.117915  -0.018617   0.001390   0.001597  -0.000096
    16  Cu   1.180745   0.005608  -0.072314  -0.001603   0.000423  -0.006084
    17  H   -0.002909   0.000304  -0.000008  -0.000003  -0.000002   0.000006
    18  H    0.000636  -0.000059   0.000000  -0.000001   0.000000   0.000000
    19  H    0.002008  -0.000148  -0.000031  -0.000002  -0.000001   0.000005
    20  C   -0.000976  -0.000144   0.000070  -0.000003  -0.000001   0.000010
    21  C   -0.087979   0.005778  -0.000748  -0.000051  -0.000029   0.000173
    22  H    0.005869  -0.000893  -0.000136  -0.000008  -0.000014   0.000033
    23  C    0.016281   0.008919   0.001025   0.000186   0.000070  -0.000201
    24  H   -0.018175   0.006621   0.000534   0.000033   0.000042  -0.000030
    25  O   -0.006455   0.001373   0.000062  -0.000004   0.000002   0.000008
    26  C    0.197623  -0.012525   0.003702   0.000111   0.000077  -0.000204
    27  H   -0.000403   0.000025  -0.000002   0.000000   0.000000   0.000000
    28  N   -0.226766   0.012704  -0.000900  -0.000441   0.000014   0.000205
    29  C   -0.177206   0.039531  -0.004118  -0.000083  -0.000067   0.000049
    30  O    0.064238  -0.012834  -0.001785  -0.000043  -0.000016  -0.000002
    31  H    0.002679  -0.001305  -0.000221  -0.000006  -0.000009  -0.000004
    32  H   -0.001440   0.000380   0.000032   0.000005   0.000002  -0.000002
    33  Cl  -0.495929   0.006808   0.015960  -0.002196   0.000107   0.001585
    34  H   -0.145431   0.593616  -0.063640  -0.012380  -0.011977   0.010052
    35  H    0.349570  -0.011129  -0.102201  -0.021504   0.001925   0.004349
    36  O    0.042941  -0.046906   0.043749   0.002887   0.001681  -0.015106
    37  H   -0.151330   0.023526  -0.005259   0.000381  -0.000471  -0.000980
    38  H    0.222491  -0.091494  -0.006343  -0.000663  -0.000470   0.000270
    39  H    0.017025  -0.000105   0.000139   0.000172  -0.000003  -0.000068
    40  H   -0.081470   0.011395   0.001199  -0.000042   0.000088  -0.000062
               7          8          9         10         11         12
     1  C    1.051074  -0.168652   0.012242   0.028205  -7.699687   0.351615
     2  C   -0.616375   0.020035   0.062025  -0.068321   0.807892  -0.041774
     3  C   -0.368007   0.028181  -0.006573  -0.002177   0.498145  -0.015851
     4  H    0.000985  -0.004634  -0.001775   0.001172  -0.000022   0.000707
     5  H   -0.009115   0.001286   0.004206  -0.002797  -0.007464  -0.000056
     6  H   -0.016559  -0.002685   0.005147   0.004498  -0.009094   0.000328
     7  C    6.159034   0.336331   0.385634   0.419748  -0.669487   0.020890
     8  H    0.336331   0.604094  -0.047162  -0.030828   0.104856  -0.003439
     9  H    0.385634  -0.047162   0.511289  -0.018191  -0.080505   0.004204
    10  H    0.419748  -0.030828  -0.018191   0.510177  -0.023032  -0.000067
    11  C   -0.669487   0.104856  -0.080505  -0.023032  11.940155  -0.069124
    12  O    0.020890  -0.003439   0.004204  -0.000067  -0.069124   8.023897
    13  N   -0.091083   0.038833  -0.022962   0.002802   1.197929  -0.034448
    14  H    0.000850   0.005541  -0.001156   0.000507   0.013688   0.003608
    15  H   -0.020791  -0.006355   0.001149  -0.001064   0.061392  -0.016184
    16  Cu   0.109173   0.011007   0.007094  -0.005150  -1.385252   0.220324
    17  H    0.000125  -0.000002  -0.000033   0.000029   0.000935  -0.000148
    18  H    0.000007   0.000009   0.000001  -0.000001  -0.000459  -0.000105
    19  H    0.000088   0.000027  -0.000003   0.000006  -0.003839   0.000316
    20  C   -0.000161   0.000010  -0.000034   0.000005   0.000449   0.003152
    21  C    0.000204  -0.001459  -0.000379   0.000256   0.068158  -0.003240
    22  H    0.001593   0.000127  -0.000254   0.000094  -0.016151   0.005417
    23  C   -0.005312  -0.000414   0.000638  -0.000322   0.031775  -0.014437
    24  H   -0.003306  -0.000388   0.000278  -0.000054   0.029050  -0.004488
    25  O   -0.000138  -0.000114  -0.000025   0.000029   0.005477   0.000561
    26  C    0.007412   0.004121  -0.000158  -0.000735  -0.154131  -0.004463
    27  H    0.000000  -0.000007  -0.000002   0.000001   0.000376   0.000065
    28  N   -0.005660  -0.001208   0.000064  -0.000087   0.201911  -0.030094
    29  C   -0.012996  -0.013677   0.001386   0.001701   0.143498  -0.016854
    30  O    0.006697   0.000817   0.000295   0.000452  -0.053977  -0.007449
    31  H    0.000892  -0.001305   0.000082   0.000070  -0.002180   0.000929
    32  H   -0.000334   0.000013  -0.000001  -0.000019   0.003231  -0.000249
    33  Cl  -0.018095   0.003265  -0.000019  -0.000863   0.561498  -0.055391
    34  H   -0.066452  -0.008616   0.008363  -0.002581  -0.046680  -0.000500
    35  H    0.005893   0.002633   0.001505  -0.005837  -0.020851  -0.008643
    36  O   -0.025076   0.000958   0.005598   0.000188   0.266331  -0.100672
    37  H   -0.001332   0.001247  -0.004689   0.000202   0.135315  -0.013199
    38  H    0.033532   0.003578  -0.001729   0.000432  -0.337084   0.088696
    39  H    0.000841  -0.000315   0.000041   0.000072  -0.017940   0.002163
    40  H   -0.006957  -0.000297   0.000400  -0.000285   0.114911  -0.022268
              13         14         15         16         17         18
     1  C   -1.683818  -0.059954  -0.137029   1.180745  -0.002909   0.000636
     2  C   -0.096324   0.012655   0.117915   0.005608   0.000304  -0.000059
     3  C    0.115963   0.013864  -0.018617  -0.072314  -0.000008   0.000000
     4  H   -0.009803  -0.000212   0.001390  -0.001603  -0.000003  -0.000001
     5  H   -0.009364  -0.000655   0.001597   0.000423  -0.000002   0.000000
     6  H    0.009332   0.001416  -0.000096  -0.006084   0.000006   0.000000
     7  C   -0.091083   0.000850  -0.020791   0.109173   0.000125   0.000007
     8  H    0.038833   0.005541  -0.006355   0.011007  -0.000002   0.000009
     9  H   -0.022962  -0.001156   0.001149   0.007094  -0.000033   0.000001
    10  H    0.002802   0.000507  -0.001064  -0.005150   0.000029  -0.000001
    11  C    1.197929   0.013688   0.061392  -1.385252   0.000935  -0.000459
    12  O   -0.034448   0.003608  -0.016184   0.220324  -0.000148  -0.000105
    13  N    7.243682   0.349570   0.348475  -0.645816   0.001789  -0.000493
    14  H    0.349570   0.368493  -0.027653   0.016051   0.000187  -0.000061
    15  H    0.348475  -0.027653   0.401816  -0.016513   0.000050  -0.000137
    16  Cu  -0.645816   0.016051  -0.016513  31.103119  -0.023174   0.006128
    17  H    0.001789   0.000187   0.000050  -0.023174   0.478610  -0.014745
    18  H   -0.000493  -0.000061  -0.000137   0.006128  -0.014745   0.527718
    19  H    0.000778   0.000274  -0.000214   0.023807   0.015355  -0.044257
    20  C    0.001364   0.000220  -0.000396   0.049017  -0.035624   0.415093
    21  C    0.023133   0.000585   0.011046  -0.526642   0.664430  -0.143350
    22  H    0.001807   0.000745  -0.000970  -0.001416   0.016737  -0.004217
    23  C   -0.017652   0.000837   0.006100   0.417965  -0.194476   0.042265
    24  H   -0.007174  -0.000453   0.002622   0.054733  -0.020829   0.000018
    25  O   -0.004316  -0.000713  -0.001765  -0.034467  -0.012552   0.000538
    26  C   -0.283521  -0.003095  -0.056370   0.931169  -0.266369   0.146416
    27  H   -0.000006  -0.000002   0.000091  -0.001914  -0.016199  -0.015112
    28  N    0.099568  -0.005917   0.014385  -0.532014   0.043419  -0.028641
    29  C    0.287667  -0.009751   0.066346  -0.905767   0.025837  -0.049734
    30  O   -0.049756  -0.002929  -0.006451   0.261288  -0.006037   0.000390
    31  H    0.004877  -0.000263  -0.000243  -0.021822   0.001657  -0.000630
    32  H    0.000229   0.000095   0.000297   0.010638  -0.012813   0.001375
    33  Cl   0.034585   0.047780   0.006484  -0.334181  -0.001956   0.000737
    34  H   -0.045967  -0.007974  -0.001331   0.041022  -0.000023   0.000006
    35  H   -0.018373  -0.011039   0.005230   0.021196   0.000036   0.000021
    36  O   -0.014839  -0.000273  -0.003381  -0.005643   0.000029  -0.000004
    37  H    0.009472  -0.000158   0.000696  -0.007514  -0.000022  -0.000006
    38  H    0.030415  -0.004874  -0.056075  -0.709113   0.078675  -0.016822
    39  H   -0.005456  -0.001191  -0.000641  -0.016792   0.002421   0.000175
    40  H    0.000420  -0.003465   0.007757   0.036933  -0.008897   0.002725
              19         20         21         22         23         24
     1  C    0.002008  -0.000976  -0.087979   0.005869   0.016281  -0.018175
     2  C   -0.000148  -0.000144   0.005778  -0.000893   0.008919   0.006621
     3  C   -0.000031   0.000070  -0.000748  -0.000136   0.001025   0.000534
     4  H   -0.000002  -0.000003  -0.000051  -0.000008   0.000186   0.000033
     5  H   -0.000001  -0.000001  -0.000029  -0.000014   0.000070   0.000042
     6  H    0.000005   0.000010   0.000173   0.000033  -0.000201  -0.000030
     7  C    0.000088  -0.000161   0.000204   0.001593  -0.005312  -0.003306
     8  H    0.000027   0.000010  -0.001459   0.000127  -0.000414  -0.000388
     9  H   -0.000003  -0.000034  -0.000379  -0.000254   0.000638   0.000278
    10  H    0.000006   0.000005   0.000256   0.000094  -0.000322  -0.000054
    11  C   -0.003839   0.000449   0.068158  -0.016151   0.031775   0.029050
    12  O    0.000316   0.003152  -0.003240   0.005417  -0.014437  -0.004488
    13  N    0.000778   0.001364   0.023133   0.001807  -0.017652  -0.007174
    14  H    0.000274   0.000220   0.000585   0.000745   0.000837  -0.000453
    15  H   -0.000214  -0.000396   0.011046  -0.000970   0.006100   0.002622
    16  Cu   0.023807   0.049017  -0.526642  -0.001416   0.417965   0.054733
    17  H    0.015355  -0.035624   0.664430   0.016737  -0.194476  -0.020829
    18  H   -0.044257   0.415093  -0.143350  -0.004217   0.042265   0.000018
    19  H    0.546607   0.350903   0.195379   0.011510  -0.089936  -0.007737
    20  C    0.350903   6.400417  -0.775771  -0.007638  -0.546124   0.014392
    21  C    0.195379  -0.775771   9.227544   0.119528  -0.858995  -0.016899
    22  H    0.011510  -0.007638   0.119528   0.526682   0.284965  -0.057666
    23  C   -0.089936  -0.546124  -0.858995   0.284965   8.154760   0.561645
    24  H   -0.007737   0.014392  -0.016899  -0.057666   0.561645   0.595257
    25  O   -0.000901   0.021902  -0.021524  -0.001945  -0.023247   0.014086
    26  C   -0.181283   0.680536  -3.526502  -0.109112  -0.118460  -0.091676
    27  H   -0.039607   0.393387  -0.062102   0.002695   0.016815   0.004351
    28  N    0.008327  -0.075250   0.703919   0.027624  -0.266239  -0.033445
    29  C    0.004834  -0.556032   1.413548   0.047975   1.100096   0.096606
    30  O   -0.001640  -0.001342   0.033379  -0.002126   0.022853   0.002224
    31  H    0.000352  -0.012050   0.001962   0.001157   0.028003  -0.003184
    32  H    0.000418   0.008816  -0.081945  -0.017258   0.442305   0.000672
    33  Cl  -0.004731  -0.001138  -0.015421  -0.008158   0.024148   0.004807
    34  H   -0.000025  -0.000043  -0.000033  -0.000108  -0.000401   0.000140
    35  H    0.000184  -0.000121  -0.000087  -0.000373  -0.002311  -0.000587
    36  O    0.000017   0.000067   0.000546   0.000352  -0.001102   0.000217
    37  H   -0.000063   0.000001   0.000319  -0.001320   0.001299   0.000819
    38  H    0.057235   0.242646  -0.331259  -0.013410  -2.400066  -0.354960
    39  H    0.000510   0.005513   0.001359   0.004486  -0.020028  -0.004209
    40  H   -0.020121   0.009336   0.039608  -0.023491   0.173260   0.041026
              25         26         27         28         29         30
     1  C   -0.006455   0.197623  -0.000403  -0.226766  -0.177206   0.064238
     2  C    0.001373  -0.012525   0.000025   0.012704   0.039531  -0.012834
     3  C    0.000062   0.003702  -0.000002  -0.000900  -0.004118  -0.001785
     4  H   -0.000004   0.000111   0.000000  -0.000441  -0.000083  -0.000043
     5  H    0.000002   0.000077   0.000000   0.000014  -0.000067  -0.000016
     6  H    0.000008  -0.000204   0.000000   0.000205   0.000049  -0.000002
     7  C   -0.000138   0.007412   0.000000  -0.005660  -0.012996   0.006697
     8  H   -0.000114   0.004121  -0.000007  -0.001208  -0.013677   0.000817
     9  H   -0.000025  -0.000158  -0.000002   0.000064   0.001386   0.000295
    10  H    0.000029  -0.000735   0.000001  -0.000087   0.001701   0.000452
    11  C    0.005477  -0.154131   0.000376   0.201911   0.143498  -0.053977
    12  O    0.000561  -0.004463   0.000065  -0.030094  -0.016854  -0.007449
    13  N   -0.004316  -0.283521  -0.000006   0.099568   0.287667  -0.049756
    14  H   -0.000713  -0.003095  -0.000002  -0.005917  -0.009751  -0.002929
    15  H   -0.001765  -0.056370   0.000091   0.014385   0.066346  -0.006451
    16  Cu  -0.034467   0.931169  -0.001914  -0.532014  -0.905767   0.261288
    17  H   -0.012552  -0.266369  -0.016199   0.043419   0.025837  -0.006037
    18  H    0.000538   0.146416  -0.015112  -0.028641  -0.049734   0.000390
    19  H   -0.000901  -0.181283  -0.039607   0.008327   0.004834  -0.001640
    20  C    0.021902   0.680536   0.393387  -0.075250  -0.556032  -0.001342
    21  C   -0.021524  -3.526502  -0.062102   0.703919   1.413548   0.033379
    22  H   -0.001945  -0.109112   0.002695   0.027624   0.047975  -0.002126
    23  C   -0.023247  -0.118460   0.016815  -0.266239   1.100096   0.022853
    24  H    0.014086  -0.091676   0.004351  -0.033445   0.096606   0.002224
    25  O    7.756249   0.085948   0.001139  -0.019861   0.218102  -0.110102
    26  C    0.085948  14.546279   0.024621  -1.031653  -6.294148  -0.082800
    27  H    0.001139   0.024621   0.526348   0.001672   0.017015   0.000633
    28  N   -0.019861  -1.031653   0.001672   6.932966   0.614920  -0.063010
    29  C    0.218102  -6.294148   0.017015   0.614920  12.526322   0.312321
    30  O   -0.110102  -0.082800   0.000633  -0.063010   0.312321   7.992617
    31  H    0.257808  -0.183998  -0.000258   0.004704   0.224703  -0.016986
    32  H   -0.001074   0.022139  -0.001118  -0.000419   0.010123   0.001335
    33  Cl   0.000394   0.205485   0.000020  -0.021746  -0.220733  -0.013170
    34  H    0.000204   0.004423   0.000000   0.000997  -0.004399   0.000032
    35  H   -0.000169  -0.010960  -0.000017   0.009693   0.013360   0.000312
    36  O   -0.000020  -0.002916   0.000000  -0.002874   0.004560   0.000628
    37  H    0.000037  -0.000888  -0.000003   0.001515  -0.000744   0.000293
    38  H    0.031736   1.531914  -0.028858  -0.078677  -2.813362  -0.044886
    39  H    0.000843   0.029602  -0.001577   0.350189  -0.103637  -0.002076
    40  H   -0.000489  -0.143699   0.001746   0.380819   0.155238   0.007924
              31         32         33         34         35         36
     1  C    0.002679  -0.001440  -0.495929  -0.145431   0.349570   0.042941
     2  C   -0.001305   0.000380   0.006808   0.593616  -0.011129  -0.046906
     3  C   -0.000221   0.000032   0.015960  -0.063640  -0.102201   0.043749
     4  H   -0.000006   0.000005  -0.002196  -0.012380  -0.021504   0.002887
     5  H   -0.000009   0.000002   0.000107  -0.011977   0.001925   0.001681
     6  H   -0.000004  -0.000002   0.001585   0.010052   0.004349  -0.015106
     7  C    0.000892  -0.000334  -0.018095  -0.066452   0.005893  -0.025076
     8  H   -0.001305   0.000013   0.003265  -0.008616   0.002633   0.000958
     9  H    0.000082  -0.000001  -0.000019   0.008363   0.001505   0.005598
    10  H    0.000070  -0.000019  -0.000863  -0.002581  -0.005837   0.000188
    11  C   -0.002180   0.003231   0.561498  -0.046680  -0.020851   0.266331
    12  O    0.000929  -0.000249  -0.055391  -0.000500  -0.008643  -0.100672
    13  N    0.004877   0.000229   0.034585  -0.045967  -0.018373  -0.014839
    14  H   -0.000263   0.000095   0.047780  -0.007974  -0.011039  -0.000273
    15  H   -0.000243   0.000297   0.006484  -0.001331   0.005230  -0.003381
    16  Cu  -0.021822   0.010638  -0.334181   0.041022   0.021196  -0.005643
    17  H    0.001657  -0.012813  -0.001956  -0.000023   0.000036   0.000029
    18  H   -0.000630   0.001375   0.000737   0.000006   0.000021  -0.000004
    19  H    0.000352   0.000418  -0.004731  -0.000025   0.000184   0.000017
    20  C   -0.012050   0.008816  -0.001138  -0.000043  -0.000121   0.000067
    21  C    0.001962  -0.081945  -0.015421  -0.000033  -0.000087   0.000546
    22  H    0.001157  -0.017258  -0.008158  -0.000108  -0.000373   0.000352
    23  C    0.028003   0.442305   0.024148  -0.000401  -0.002311  -0.001102
    24  H   -0.003184   0.000672   0.004807   0.000140  -0.000587   0.000217
    25  O    0.257808  -0.001074   0.000394   0.000204  -0.000169  -0.000020
    26  C   -0.183998   0.022139   0.205485   0.004423  -0.010960  -0.002916
    27  H   -0.000258  -0.001118   0.000020   0.000000  -0.000017   0.000000
    28  N    0.004704  -0.000419  -0.021746   0.000997   0.009693  -0.002874
    29  C    0.224703   0.010123  -0.220733  -0.004399   0.013360   0.004560
    30  O   -0.016986   0.001335  -0.013170   0.000032   0.000312   0.000628
    31  H    0.393865  -0.000018  -0.001848   0.000061   0.000198   0.000037
    32  H   -0.000018   0.446000   0.000616  -0.000029  -0.000020  -0.000092
    33  Cl  -0.001848   0.000616  18.020027  -0.003417   0.029793  -0.005768
    34  H    0.000061  -0.000029  -0.003417   0.538132   0.005589   0.001028
    35  H    0.000198  -0.000020   0.029793   0.005589   0.504324  -0.019278
    36  O    0.000037  -0.000092  -0.005768   0.001028  -0.019278   7.794354
    37  H   -0.000031   0.000060   0.003579  -0.001108   0.003760   0.241967
    38  H   -0.037628  -0.061276  -0.116446   0.001470   0.009938   0.002574
    39  H   -0.001074  -0.001687   0.021046   0.000192  -0.004870   0.000281
    40  H   -0.000414   0.007679   0.060341   0.000554   0.001537  -0.001184
              37         38         39         40
     1  C   -0.151330   0.222491   0.017025  -0.081470
     2  C    0.023526  -0.091494  -0.000105   0.011395
     3  C   -0.005259  -0.006343   0.000139   0.001199
     4  H    0.000381  -0.000663   0.000172  -0.000042
     5  H   -0.000471  -0.000470  -0.000003   0.000088
     6  H   -0.000980   0.000270  -0.000068  -0.000062
     7  C   -0.001332   0.033532   0.000841  -0.006957
     8  H    0.001247   0.003578  -0.000315  -0.000297
     9  H   -0.004689  -0.001729   0.000041   0.000400
    10  H    0.000202   0.000432   0.000072  -0.000285
    11  C    0.135315  -0.337084  -0.017940   0.114911
    12  O   -0.013199   0.088696   0.002163  -0.022268
    13  N    0.009472   0.030415  -0.005456   0.000420
    14  H   -0.000158  -0.004874  -0.001191  -0.003465
    15  H    0.000696  -0.056075  -0.000641   0.007757
    16  Cu  -0.007514  -0.709113  -0.016792   0.036933
    17  H   -0.000022   0.078675   0.002421  -0.008897
    18  H   -0.000006  -0.016822   0.000175   0.002725
    19  H   -0.000063   0.057235   0.000510  -0.020121
    20  C    0.000001   0.242646   0.005513   0.009336
    21  C    0.000319  -0.331259   0.001359   0.039608
    22  H   -0.001320  -0.013410   0.004486  -0.023491
    23  C    0.001299  -2.400066  -0.020028   0.173260
    24  H    0.000819  -0.354960  -0.004209   0.041026
    25  O    0.000037   0.031736   0.000843  -0.000489
    26  C   -0.000888   1.531914   0.029602  -0.143699
    27  H   -0.000003  -0.028858  -0.001577   0.001746
    28  N    0.001515  -0.078677   0.350189   0.380819
    29  C   -0.000744  -2.813362  -0.103637   0.155238
    30  O    0.000293  -0.044886  -0.002076   0.007924
    31  H   -0.000031  -0.037628  -0.001074  -0.000414
    32  H    0.000060  -0.061276  -0.001687   0.007679
    33  Cl   0.003579  -0.116446   0.021046   0.060341
    34  H   -0.001108   0.001470   0.000192   0.000554
    35  H    0.003760   0.009938  -0.004870   0.001537
    36  O    0.241967   0.002574   0.000281  -0.001184
    37  H    0.397138  -0.003795  -0.000108   0.002237
    38  H   -0.003795   5.913692   0.061481  -0.407687
    39  H   -0.000108   0.061481   0.374859  -0.044235
    40  H    0.002237  -0.407687  -0.044235   0.482581
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.363135   0.083195   0.032999  -0.001759   0.001372  -0.000581
     2  C    0.083195  -0.017030  -0.009814  -0.001009   0.000155   0.000714
     3  C    0.032999  -0.009814  -0.007521   0.001048  -0.000621  -0.000126
     4  H   -0.001759  -0.001009   0.001048   0.000140  -0.000158  -0.000011
     5  H    0.001372   0.000155  -0.000621  -0.000158   0.000310   0.000068
     6  H   -0.000581   0.000714  -0.000126  -0.000011   0.000068  -0.000094
     7  C   -0.039441   0.014242   0.005995  -0.000454   0.000325   0.000028
     8  H    0.003944  -0.002645  -0.000203   0.000114  -0.000090  -0.000008
     9  H    0.000861  -0.001220   0.000331   0.000051  -0.000079   0.000048
    10  H   -0.000666   0.000464  -0.000070  -0.000014   0.000005  -0.000030
    11  C    0.306615  -0.064088  -0.024180   0.002277  -0.001051  -0.000180
    12  O   -0.016658   0.001454   0.000699   0.000029   0.000010   0.000009
    13  N    0.066806  -0.010446  -0.004031   0.000324  -0.000221  -0.000100
    14  H    0.006818  -0.001438  -0.000620   0.000093  -0.000025  -0.000008
    15  H   -0.000717  -0.001708   0.000510   0.000030  -0.000053   0.000027
    16  Cu  -0.065615   0.010253   0.004246  -0.000545   0.000094   0.000103
    17  H   -0.000046  -0.000005   0.000000   0.000000   0.000000   0.000000
    18  H   -0.000034   0.000004   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000166   0.000015   0.000001   0.000000   0.000000   0.000000
    20  C   -0.000064   0.000045  -0.000002  -0.000001   0.000000   0.000000
    21  C   -0.003792  -0.000260   0.000063   0.000011  -0.000003   0.000003
    22  H   -0.000732   0.000058   0.000013   0.000000   0.000000   0.000000
    23  C    0.005032  -0.000077  -0.000087  -0.000010   0.000002  -0.000002
    24  H    0.001224  -0.000163  -0.000031   0.000000   0.000000   0.000000
    25  O   -0.000762   0.000007   0.000008   0.000001   0.000000   0.000000
    26  C   -0.010693   0.001582   0.000213  -0.000010   0.000007   0.000004
    27  H   -0.000032   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.019656  -0.001549  -0.000154   0.000012  -0.000008   0.000004
    29  C    0.026200  -0.001613  -0.000633  -0.000041   0.000010  -0.000017
    30  O   -0.014271   0.000713   0.000286   0.000016  -0.000002   0.000003
    31  H    0.000046  -0.000003  -0.000002   0.000000   0.000000   0.000000
    32  H    0.000111  -0.000002  -0.000002   0.000000   0.000000   0.000000
    33  Cl  -0.007388  -0.005012   0.000679   0.000418  -0.000061   0.000008
    34  H   -0.001860   0.001117   0.000814  -0.000072   0.000036   0.000014
    35  H   -0.008741   0.004750   0.000828  -0.000565   0.000216   0.000082
    36  O   -0.008311   0.000974   0.000342  -0.000036   0.000018   0.000017
    37  H    0.007588  -0.001588  -0.000526   0.000070  -0.000047   0.000005
    38  H   -0.023014   0.001969   0.000597   0.000028   0.000001   0.000004
    39  H    0.001230  -0.000097  -0.000028  -0.000003   0.000000   0.000000
    40  H    0.002610  -0.000358  -0.000062   0.000006  -0.000003   0.000001
               7          8          9         10         11         12
     1  C   -0.039441   0.003944   0.000861  -0.000666   0.306615  -0.016658
     2  C    0.014242  -0.002645  -0.001220   0.000464  -0.064088   0.001454
     3  C    0.005995  -0.000203   0.000331  -0.000070  -0.024180   0.000699
     4  H   -0.000454   0.000114   0.000051  -0.000014   0.002277   0.000029
     5  H    0.000325  -0.000090  -0.000079   0.000005  -0.001051   0.000010
     6  H    0.000028  -0.000008   0.000048  -0.000030  -0.000180   0.000009
     7  C   -0.009007   0.000652   0.000190  -0.000336   0.029953  -0.001259
     8  H    0.000652   0.000140   0.000091   0.000055  -0.002412   0.000161
     9  H    0.000190   0.000091  -0.000187   0.000134  -0.000231   0.000086
    10  H   -0.000336   0.000055   0.000134  -0.000097   0.000317  -0.000002
    11  C    0.029953  -0.002412  -0.000231   0.000317  -0.281250   0.019662
    12  O   -0.001259   0.000161   0.000086  -0.000002   0.019662   0.001351
    13  N    0.005394  -0.000745   0.000454  -0.000129  -0.066882  -0.002092
    14  H    0.000593  -0.000009   0.000032  -0.000025  -0.005414   0.000217
    15  H    0.000210   0.000280  -0.000129   0.000145   0.000309   0.000584
    16  Cu  -0.005668   0.000567  -0.000184   0.000097   0.064021  -0.006543
    17  H    0.000001   0.000001   0.000000   0.000000   0.000021   0.000015
    18  H   -0.000001   0.000000   0.000000   0.000000   0.000052  -0.000007
    19  H   -0.000005   0.000000   0.000001   0.000000   0.000239  -0.000017
    20  C   -0.000002   0.000000   0.000002  -0.000001   0.000144  -0.000207
    21  C   -0.000045   0.000134  -0.000018   0.000017   0.003620   0.001476
    22  H   -0.000048   0.000006   0.000009  -0.000001   0.001037  -0.000003
    23  C    0.000197  -0.000145  -0.000012  -0.000013  -0.005937  -0.000786
    24  H    0.000109  -0.000025  -0.000007  -0.000003  -0.001476  -0.000046
    25  O   -0.000042   0.000052   0.000002   0.000003   0.000671   0.000041
    26  C   -0.000768   0.000233   0.000036  -0.000041   0.013535  -0.002418
    27  H    0.000000   0.000001   0.000000   0.000000   0.000040   0.000006
    28  N    0.000557  -0.000160  -0.000055   0.000016  -0.022178   0.000104
    29  C    0.001792  -0.000980  -0.000038  -0.000019  -0.028798   0.000446
    30  O   -0.000710   0.000351   0.000004   0.000027   0.012969   0.001596
    31  H   -0.000004  -0.000016   0.000004   0.000001  -0.000031   0.000019
    32  H    0.000009  -0.000004  -0.000002   0.000000  -0.000170  -0.000011
    33  Cl  -0.000059   0.000326   0.000012   0.000022   0.011892   0.004411
    34  H   -0.000547  -0.000031  -0.000113   0.000053   0.002018  -0.000058
    35  H   -0.000397  -0.000235  -0.000248   0.000068   0.004458  -0.000898
    36  O   -0.000752   0.000043   0.000084  -0.000001   0.009090  -0.000661
    37  H    0.000656  -0.000036  -0.000025   0.000017  -0.007179   0.000559
    38  H   -0.001575   0.000578   0.000081   0.000033   0.026941   0.000973
    39  H    0.000030  -0.000010   0.000000   0.000000  -0.001386   0.000014
    40  H    0.000176  -0.000001  -0.000018   0.000004  -0.003308   0.000154
              13         14         15         16         17         18
     1  C    0.066806   0.006818  -0.000717  -0.065615  -0.000046  -0.000034
     2  C   -0.010446  -0.001438  -0.001708   0.010253  -0.000005   0.000004
     3  C   -0.004031  -0.000620   0.000510   0.004246   0.000000   0.000000
     4  H    0.000324   0.000093   0.000030  -0.000545   0.000000   0.000000
     5  H   -0.000221  -0.000025  -0.000053   0.000094   0.000000   0.000000
     6  H   -0.000100  -0.000008   0.000027   0.000103   0.000000   0.000000
     7  C    0.005394   0.000593   0.000210  -0.005668   0.000001  -0.000001
     8  H   -0.000745  -0.000009   0.000280   0.000567   0.000001   0.000000
     9  H    0.000454   0.000032  -0.000129  -0.000184   0.000000   0.000000
    10  H   -0.000129  -0.000025   0.000145   0.000097   0.000000   0.000000
    11  C   -0.066882  -0.005414   0.000309   0.064021   0.000021   0.000052
    12  O   -0.002092   0.000217   0.000584  -0.006543   0.000015  -0.000007
    13  N    0.088819  -0.005167   0.002383   0.019207  -0.000005   0.000016
    14  H   -0.005167  -0.003583   0.000576   0.002488   0.000002   0.000001
    15  H    0.002383   0.000576  -0.002723  -0.001763   0.000006  -0.000001
    16  Cu   0.019207   0.002488  -0.001763   0.809040  -0.000185  -0.000166
    17  H   -0.000005   0.000002   0.000006  -0.000185   0.001341  -0.000154
    18  H    0.000016   0.000001  -0.000001  -0.000166  -0.000154   0.000080
    19  H    0.000020   0.000000   0.000005  -0.000675   0.000015  -0.000008
    20  C   -0.000047  -0.000025  -0.000024  -0.003792  -0.001137   0.000314
    21  C    0.000355   0.000284  -0.000022   0.005598   0.005107  -0.001335
    22  H    0.000020   0.000008   0.000033  -0.000866   0.000141  -0.000054
    23  C    0.000206  -0.000166  -0.000124   0.002657  -0.003991   0.000902
    24  H   -0.000095  -0.000014  -0.000035   0.000648  -0.000300   0.000049
    25  O    0.000058   0.000067   0.000026   0.000051   0.000145  -0.000032
    26  C    0.005739   0.000626  -0.000850  -0.002567  -0.005463   0.001083
    27  H   -0.000001   0.000001  -0.000001  -0.000059   0.000140  -0.000092
    28  N   -0.000688  -0.000680  -0.000230   0.007436   0.000344  -0.000013
    29  C   -0.004522  -0.001463   0.000624   0.018809   0.000185   0.000313
    30  O   -0.002536   0.000763   0.000391  -0.029720   0.000174  -0.000064
    31  H   -0.000129  -0.000009   0.000089  -0.000283   0.000122  -0.000009
    32  H    0.000021  -0.000004  -0.000007   0.000028  -0.000220   0.000047
    33  Cl  -0.017429   0.001832   0.000196  -0.054417   0.000009  -0.000028
    34  H    0.000639   0.000190  -0.000339  -0.001278   0.000000   0.000000
    35  H    0.005982   0.000153  -0.000741   0.001576  -0.000003   0.000001
    36  O    0.000592   0.000037   0.000086  -0.001814   0.000001  -0.000001
    37  H   -0.000701  -0.000037   0.000005   0.000987   0.000002   0.000001
    38  H    0.000207   0.000667   0.000699  -0.010999   0.004380  -0.001055
    39  H   -0.000352  -0.000079   0.000002   0.002244   0.000039   0.000010
    40  H   -0.000200   0.000007  -0.000156  -0.000726  -0.000131   0.000035
              19         20         21         22         23         24
     1  C   -0.000166  -0.000064  -0.003792  -0.000732   0.005032   0.001224
     2  C    0.000015   0.000045  -0.000260   0.000058  -0.000077  -0.000163
     3  C    0.000001  -0.000002   0.000063   0.000013  -0.000087  -0.000031
     4  H    0.000000  -0.000001   0.000011   0.000000  -0.000010   0.000000
     5  H    0.000000   0.000000  -0.000003   0.000000   0.000002   0.000000
     6  H    0.000000   0.000000   0.000003   0.000000  -0.000002   0.000000
     7  C   -0.000005  -0.000002  -0.000045  -0.000048   0.000197   0.000109
     8  H    0.000000   0.000000   0.000134   0.000006  -0.000145  -0.000025
     9  H    0.000001   0.000002  -0.000018   0.000009  -0.000012  -0.000007
    10  H    0.000000  -0.000001   0.000017  -0.000001  -0.000013  -0.000003
    11  C    0.000239   0.000144   0.003620   0.001037  -0.005937  -0.001476
    12  O   -0.000017  -0.000207   0.001476  -0.000003  -0.000786  -0.000046
    13  N    0.000020  -0.000047   0.000355   0.000020   0.000206  -0.000095
    14  H    0.000000  -0.000025   0.000284   0.000008  -0.000166  -0.000014
    15  H    0.000005  -0.000024  -0.000022   0.000033  -0.000124  -0.000035
    16  Cu  -0.000675  -0.003792   0.005598  -0.000866   0.002657   0.000648
    17  H    0.000015  -0.001137   0.005107   0.000141  -0.003991  -0.000300
    18  H   -0.000008   0.000314  -0.001335  -0.000054   0.000902   0.000049
    19  H   -0.000249  -0.000176   0.000219  -0.000084   0.000170   0.000046
    20  C   -0.000176  -0.003714  -0.004046  -0.000353   0.009101   0.000133
    21  C    0.000219  -0.004046   0.043017   0.002369  -0.042895  -0.001440
    22  H   -0.000084  -0.000353   0.002369  -0.000028  -0.001533   0.000116
    23  C    0.000170   0.009101  -0.042895  -0.001533   0.031772   0.000746
    24  H    0.000046   0.000133  -0.001440   0.000116   0.000746  -0.000426
    25  O   -0.000013  -0.000370   0.003322   0.000024  -0.002103  -0.000042
    26  C   -0.000558   0.001762  -0.039883  -0.002397   0.035196   0.001736
    27  H   -0.000063  -0.000692   0.001817   0.000037  -0.000972   0.000007
    28  N    0.000695   0.001207  -0.002215   0.000876  -0.003331  -0.000667
    29  C    0.001108   0.008863  -0.012209   0.001278   0.002494  -0.001930
    30  O   -0.000032  -0.000958   0.006603   0.000151  -0.004635  -0.000129
    31  H    0.000006   0.000076   0.000574   0.000013  -0.000353   0.000009
    32  H    0.000029   0.000301  -0.002936   0.000004   0.002185  -0.000081
    33  Cl   0.000018  -0.000232   0.005850   0.000175  -0.003315  -0.000082
    34  H    0.000000   0.000004  -0.000043  -0.000002   0.000031   0.000005
    35  H    0.000000   0.000047  -0.000605  -0.000014   0.000445   0.000042
    36  O   -0.000003  -0.000011   0.000080  -0.000015  -0.000025   0.000006
    37  H    0.000008  -0.000005   0.000116   0.000056  -0.000247  -0.000060
    38  H   -0.000816  -0.006052   0.036820  -0.000457  -0.022828   0.002478
    39  H    0.000130  -0.000032   0.000346   0.000050  -0.000419  -0.000104
    40  H    0.000141  -0.000232  -0.000581   0.000255   0.000184  -0.000220
              25         26         27         28         29         30
     1  C   -0.000762  -0.010693  -0.000032   0.019656   0.026200  -0.014271
     2  C    0.000007   0.001582   0.000000  -0.001549  -0.001613   0.000713
     3  C    0.000008   0.000213   0.000000  -0.000154  -0.000633   0.000286
     4  H    0.000001  -0.000010   0.000000   0.000012  -0.000041   0.000016
     5  H    0.000000   0.000007   0.000000  -0.000008   0.000010  -0.000002
     6  H    0.000000   0.000004   0.000000   0.000004  -0.000017   0.000003
     7  C   -0.000042  -0.000768   0.000000   0.000557   0.001792  -0.000710
     8  H    0.000052   0.000233   0.000001  -0.000160  -0.000980   0.000351
     9  H    0.000002   0.000036   0.000000  -0.000055  -0.000038   0.000004
    10  H    0.000003  -0.000041   0.000000   0.000016  -0.000019   0.000027
    11  C    0.000671   0.013535   0.000040  -0.022178  -0.028798   0.012969
    12  O    0.000041  -0.002418   0.000006   0.000104   0.000446   0.001596
    13  N    0.000058   0.005739  -0.000001  -0.000688  -0.004522  -0.002536
    14  H    0.000067   0.000626   0.000001  -0.000680  -0.001463   0.000763
    15  H    0.000026  -0.000850  -0.000001  -0.000230   0.000624   0.000391
    16  Cu   0.000051  -0.002567  -0.000059   0.007436   0.018809  -0.029720
    17  H    0.000145  -0.005463   0.000140   0.000344   0.000185   0.000174
    18  H   -0.000032   0.001083  -0.000092  -0.000013   0.000313  -0.000064
    19  H   -0.000013  -0.000558  -0.000063   0.000695   0.001108  -0.000032
    20  C   -0.000370   0.001762  -0.000692   0.001207   0.008863  -0.000958
    21  C    0.003322  -0.039883   0.001817  -0.002215  -0.012209   0.006603
    22  H    0.000024  -0.002397   0.000037   0.000876   0.001278   0.000151
    23  C   -0.002103   0.035196  -0.000972  -0.003331   0.002494  -0.004635
    24  H   -0.000042   0.001736   0.000007  -0.000667  -0.001930  -0.000129
    25  O    0.004916  -0.006198   0.000028  -0.000489  -0.004496   0.001283
    26  C   -0.006198   0.032393  -0.000826   0.006954   0.024262  -0.018924
    27  H    0.000028  -0.000826   0.000057   0.000169   0.000004   0.000034
    28  N   -0.000489   0.006954   0.000169   0.097860  -0.008084  -0.008554
    29  C   -0.004496   0.024262   0.000004  -0.008084  -0.011220   0.003746
    30  O    0.001283  -0.018924   0.000034  -0.008554   0.003746   0.066907
    31  H    0.000573  -0.000064   0.000009  -0.000057  -0.001065   0.000542
    32  H   -0.000078   0.001262  -0.000135  -0.000155   0.000774  -0.000145
    33  Cl   0.000377   0.002525   0.000072  -0.024078  -0.015752   0.006310
    34  H   -0.000009  -0.000038   0.000000   0.000024   0.000228  -0.000166
    35  H   -0.000067  -0.000311  -0.000004   0.000732   0.001959  -0.001100
    36  O    0.000000  -0.000314   0.000000   0.000312   0.000264  -0.000009
    37  H    0.000009   0.000110   0.000002  -0.000362  -0.000371   0.000131
    38  H    0.003696  -0.040882   0.000580   0.007097   0.005628   0.008073
    39  H   -0.000007   0.000527  -0.000003  -0.002105  -0.000757   0.000180
    40  H    0.000023   0.003149   0.000021  -0.001609  -0.002468  -0.000310
              31         32         33         34         35         36
     1  C    0.000046   0.000111  -0.007388  -0.001860  -0.008741  -0.008311
     2  C   -0.000003  -0.000002  -0.005012   0.001117   0.004750   0.000974
     3  C   -0.000002  -0.000002   0.000679   0.000814   0.000828   0.000342
     4  H    0.000000   0.000000   0.000418  -0.000072  -0.000565  -0.000036
     5  H    0.000000   0.000000  -0.000061   0.000036   0.000216   0.000018
     6  H    0.000000   0.000000   0.000008   0.000014   0.000082   0.000017
     7  C   -0.000004   0.000009  -0.000059  -0.000547  -0.000397  -0.000752
     8  H   -0.000016  -0.000004   0.000326  -0.000031  -0.000235   0.000043
     9  H    0.000004  -0.000002   0.000012  -0.000113  -0.000248   0.000084
    10  H    0.000001   0.000000   0.000022   0.000053   0.000068  -0.000001
    11  C   -0.000031  -0.000170   0.011892   0.002018   0.004458   0.009090
    12  O    0.000019  -0.000011   0.004411  -0.000058  -0.000898  -0.000661
    13  N   -0.000129   0.000021  -0.017429   0.000639   0.005982   0.000592
    14  H   -0.000009  -0.000004   0.001832   0.000190   0.000153   0.000037
    15  H    0.000089  -0.000007   0.000196  -0.000339  -0.000741   0.000086
    16  Cu  -0.000283   0.000028  -0.054417  -0.001278   0.001576  -0.001814
    17  H    0.000122  -0.000220   0.000009   0.000000  -0.000003   0.000001
    18  H   -0.000009   0.000047  -0.000028   0.000000   0.000001  -0.000001
    19  H    0.000006   0.000029   0.000018   0.000000   0.000000  -0.000003
    20  C    0.000076   0.000301  -0.000232   0.000004   0.000047  -0.000011
    21  C    0.000574  -0.002936   0.005850  -0.000043  -0.000605   0.000080
    22  H    0.000013   0.000004   0.000175  -0.000002  -0.000014  -0.000015
    23  C   -0.000353   0.002185  -0.003315   0.000031   0.000445  -0.000025
    24  H    0.000009  -0.000081  -0.000082   0.000005   0.000042   0.000006
    25  O    0.000573  -0.000078   0.000377  -0.000009  -0.000067   0.000000
    26  C   -0.000064   0.001262   0.002525  -0.000038  -0.000311  -0.000314
    27  H    0.000009  -0.000135   0.000072   0.000000  -0.000004   0.000000
    28  N   -0.000057  -0.000155  -0.024078   0.000024   0.000732   0.000312
    29  C   -0.001065   0.000774  -0.015752   0.000228   0.001959   0.000264
    30  O    0.000542  -0.000145   0.006310  -0.000166  -0.001100  -0.000009
    31  H   -0.000268   0.000009  -0.000007  -0.000001   0.000003   0.000003
    32  H    0.000009   0.000014  -0.000089   0.000001   0.000011  -0.000001
    33  Cl  -0.000007  -0.000089   0.162359  -0.000327  -0.007312   0.000148
    34  H   -0.000001   0.000001  -0.000327  -0.000208  -0.000224  -0.000008
    35  H    0.000003   0.000011  -0.007312  -0.000224   0.001193  -0.000178
    36  O    0.000003  -0.000001   0.000148  -0.000008  -0.000178  -0.000450
    37  H    0.000001  -0.000012   0.000161   0.000020   0.000072   0.000566
    38  H    0.000027  -0.000736   0.009352  -0.000154  -0.001430  -0.000123
    39  H    0.000006   0.000003  -0.000793   0.000011   0.000138   0.000011
    40  H   -0.000007  -0.000110   0.000256  -0.000001  -0.000009   0.000078
              37         38         39         40
     1  C    0.007588  -0.023014   0.001230   0.002610
     2  C   -0.001588   0.001969  -0.000097  -0.000358
     3  C   -0.000526   0.000597  -0.000028  -0.000062
     4  H    0.000070   0.000028  -0.000003   0.000006
     5  H   -0.000047   0.000001   0.000000  -0.000003
     6  H    0.000005   0.000004   0.000000   0.000001
     7  C    0.000656  -0.001575   0.000030   0.000176
     8  H   -0.000036   0.000578  -0.000010  -0.000001
     9  H   -0.000025   0.000081   0.000000  -0.000018
    10  H    0.000017   0.000033   0.000000   0.000004
    11  C   -0.007179   0.026941  -0.001386  -0.003308
    12  O    0.000559   0.000973   0.000014   0.000154
    13  N   -0.000701   0.000207  -0.000352  -0.000200
    14  H   -0.000037   0.000667  -0.000079   0.000007
    15  H    0.000005   0.000699   0.000002  -0.000156
    16  Cu   0.000987  -0.010999   0.002244  -0.000726
    17  H    0.000002   0.004380   0.000039  -0.000131
    18  H    0.000001  -0.001055   0.000010   0.000035
    19  H    0.000008  -0.000816   0.000130   0.000141
    20  C   -0.000005  -0.006052  -0.000032  -0.000232
    21  C    0.000116   0.036820   0.000346  -0.000581
    22  H    0.000056  -0.000457   0.000050   0.000255
    23  C   -0.000247  -0.022828  -0.000419   0.000184
    24  H   -0.000060   0.002478  -0.000104  -0.000220
    25  O    0.000009   0.003696  -0.000007   0.000023
    26  C    0.000110  -0.040882   0.000527   0.003149
    27  H    0.000002   0.000580  -0.000003   0.000021
    28  N   -0.000362   0.007097  -0.002105  -0.001609
    29  C   -0.000371   0.005628  -0.000757  -0.002468
    30  O    0.000131   0.008073   0.000180  -0.000310
    31  H    0.000001   0.000027   0.000006  -0.000007
    32  H   -0.000012  -0.000736   0.000003  -0.000110
    33  Cl   0.000161   0.009352  -0.000793   0.000256
    34  H    0.000020  -0.000154   0.000011  -0.000001
    35  H    0.000072  -0.001430   0.000138  -0.000009
    36  O    0.000566  -0.000123   0.000011   0.000078
    37  H   -0.000620   0.000691  -0.000022  -0.000105
    38  H    0.000691  -0.004709   0.001588   0.002857
    39  H   -0.000022   0.001588  -0.002808  -0.000085
    40  H   -0.000105   0.002857  -0.000085  -0.003764
 Mulliken charges and spin densities:
               1          2
     1  C   -0.911796  -0.002169
     2  C    0.393977   0.001586
     3  C   -0.762663   0.000960
     4  H    0.151201  -0.000020
     5  H    0.166096   0.000208
     6  H    0.172369  -0.000017
     7  C   -0.603768  -0.000010
     8  H    0.124586  -0.000025
     9  H    0.174010  -0.000056
    10  H    0.191768   0.000030
    11  C    0.409987  -0.006272
    12  O   -0.263727   0.002411
    13  N    0.238481   0.080725
    14  H    0.304824  -0.003307
    15  H    0.317437  -0.002408
    16  Cu  -0.254250   0.762285
    17  H    0.286192   0.000552
    18  H    0.174574  -0.000146
    19  H    0.175601   0.000002
    20  C   -0.584458  -0.000177
    21  C   -0.056443   0.005474
    22  H    0.207269   0.000142
    23  C   -0.776490  -0.002684
    24  H    0.195087  -0.000023
    25  O   -0.156614   0.000673
    26  C    0.138087  -0.000271
    27  H    0.176186   0.000146
    28  N    0.015288   0.066634
    29  C   -0.142431   0.002508
    30  O   -0.229310   0.028987
    31  H    0.361441  -0.000177
    32  H    0.223331  -0.000090
    33  Cl  -0.727857   0.071029
    34  H    0.217234  -0.000272
    35  H    0.267327  -0.000327
    36  O   -0.165857   0.000042
    37  H    0.369157  -0.000111
    38  H    0.606198   0.001212
    39  H    0.352603  -0.002532
    40  H    0.225351  -0.004510
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.644468  -0.002496
     2  C    0.611211   0.001314
     3  C   -0.272997   0.001132
     7  C   -0.113404  -0.000061
    11  C    0.409987  -0.006272
    12  O   -0.263727   0.002411
    13  N    0.860743   0.075009
    16  Cu  -0.254250   0.762285
    20  C   -0.058097  -0.000175
    21  C    0.229750   0.006026
    23  C   -0.150803  -0.002656
    25  O    0.204828   0.000497
    26  C    0.744286   0.000940
    28  N    0.593241   0.059593
    29  C   -0.142431   0.002508
    30  O   -0.229310   0.028987
    33  Cl  -0.727857   0.071029
    36  O    0.203301  -0.000069
 APT charges:
               1
     1  C    0.231188
     2  C    0.188208
     3  C    0.047927
     4  H   -0.024617
     5  H   -0.022632
     6  H    0.011538
     7  C    0.023269
     8  H   -0.027977
     9  H   -0.005190
    10  H   -0.007349
    11  C    1.568682
    12  O   -1.183423
    13  N   -0.694416
    14  H    0.253802
    15  H    0.251009
    16  Cu   1.806808
    17  H   -0.006578
    18  H   -0.006297
    19  H   -0.008046
    20  C    0.058581
    21  C    0.229753
    22  H    0.013112
    23  C   -0.131366
    24  H   -0.001451
    25  O   -1.014072
    26  C   -0.327528
    27  H   -0.014072
    28  N   -0.606482
    29  C    1.956849
    30  O   -1.392367
    31  H    0.447501
    32  H    0.034332
    33  Cl  -0.918425
    34  H   -0.058976
    35  H    0.029612
    36  O   -0.957330
    37  H    0.416594
    38  H    0.323707
    39  H    0.272375
    40  H    0.243747
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.260800
     2  C    0.129232
     3  C    0.012217
     7  C   -0.017246
    11  C    1.568682
    12  O   -1.183423
    13  N   -0.189605
    16  Cu   1.806808
    20  C    0.030166
    21  C    0.223176
    23  C   -0.085373
    25  O   -0.566572
    26  C   -0.003821
    28  N   -0.090360
    29  C    1.956849
    30  O   -1.392367
    33  Cl  -0.918425
    36  O   -0.540737
 Electronic spatial extent (au):  <R**2>=           6724.7869
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.0768    Y=             -8.8680    Z=              0.3874  Tot=              9.3946
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -71.8594   YY=           -131.5093   ZZ=           -101.4562
   XY=             -0.0828   XZ=             -8.7307   YZ=              2.7815
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.7489   YY=            -29.9010   ZZ=              0.1521
   XY=             -0.0828   XZ=             -8.7307   YZ=              2.7815
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -45.3069  YYY=            -90.0270  ZZZ=              2.9516  XYY=            -30.6810
  XXY=            -14.2965  XXZ=             11.8818  XZZ=              6.8981  YZZ=            -20.8126
  YYZ=            -14.2042  XYZ=             -6.1514
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5571.0940 YYYY=          -1800.1457 ZZZZ=           -761.8034 XXXY=             19.9061
 XXXZ=           -179.4719 YYYX=             23.7969 YYYZ=             74.3608 ZZZX=             88.1380
 ZZZY=             -0.4790 XXYY=          -1204.0878 XXZZ=          -1094.1381 YYZZ=           -371.1199
 XXYZ=            -20.2426 YYXZ=             28.7068 ZZXY=             27.9126
 N-N= 2.169801389603D+03 E-N=-1.121358891381D+04  KE= 2.900828446585D+03
  Exact polarizability: 242.346   0.060 217.531  -8.185   3.235 202.631
 Approx polarizability: 206.155  -0.535 194.207  -3.556   1.071 185.900
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00231      -2.59867      -0.92727      -0.86682
     2  C(13)              0.00227       2.54756       0.90903       0.84977
     3  C(13)              0.00052       0.58063       0.20718       0.19368
     4  H(1)               0.00000       0.01324       0.00472       0.00442
     5  H(1)               0.00005       0.21862       0.07801       0.07292
     6  H(1)               0.00000      -0.01540      -0.00550      -0.00514
     7  C(13)             -0.00009      -0.10076      -0.03595      -0.03361
     8  H(1)              -0.00001      -0.03637      -0.01298      -0.01213
     9  H(1)               0.00000      -0.00807      -0.00288      -0.00269
    10  H(1)               0.00000       0.02212       0.00789       0.00738
    11  C(13)              0.00021       0.24009       0.08567       0.08008
    12  O(17)              0.00137      -0.83069      -0.29641      -0.27709
    13  N(14)              0.07382      23.85208       8.51102       7.95620
    14  H(1)              -0.00151      -6.76920      -2.41542      -2.25796
    15  H(1)              -0.00107      -4.76515      -1.70033      -1.58948
    16  Cu(63)            -0.27011    -320.38472    -114.32123    -106.86884
    17  H(1)               0.00025       1.12472       0.40133       0.37516
    18  H(1)               0.00000      -0.01851      -0.00660      -0.00617
    19  H(1)               0.00000       0.02178       0.00777       0.00726
    20  C(13)              0.00030       0.33753       0.12044       0.11259
    21  C(13)              0.00088       0.98386       0.35107       0.32818
    22  H(1)               0.00000       0.00278       0.00099       0.00093
    23  C(13)             -0.00002      -0.01873      -0.00669      -0.00625
    24  H(1)               0.00000       0.02110       0.00753       0.00704
    25  O(17)             -0.00010       0.06243       0.02228       0.02082
    26  C(13)             -0.00295      -3.31780      -1.18387      -1.10670
    27  H(1)              -0.00001      -0.02643      -0.00943      -0.00882
    28  N(14)              0.06902      22.30092       7.95752       7.43879
    29  C(13)             -0.00263      -2.95586      -1.05472      -0.98597
    30  O(17)              0.05795     -35.13090     -12.53558     -11.71841
    31  H(1)               0.00001       0.03591       0.01281       0.01198
    32  H(1)               0.00001       0.05354       0.01911       0.01786
    33  Cl(35)             0.05145      22.55859       8.04947       7.52474
    34  H(1)               0.00010       0.42895       0.15306       0.14308
    35  H(1)               0.00005       0.21428       0.07646       0.07148
    36  O(17)             -0.00034       0.20630       0.07361       0.06882
    37  H(1)               0.00001       0.05308       0.01894       0.01771
    38  H(1)               0.00005       0.21097       0.07528       0.07037
    39  H(1)              -0.00147      -6.55487      -2.33894      -2.18647
    40  H(1)              -0.00134      -5.99441      -2.13895      -1.99952
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009216     -0.005287     -0.003929
     2   Atom        0.004142     -0.001039     -0.003103
     3   Atom        0.002216     -0.001225     -0.000991
     4   Atom        0.001619     -0.000782     -0.000836
     5   Atom        0.001061     -0.000476     -0.000585
     6   Atom        0.001069     -0.000674     -0.000395
     7   Atom        0.000963      0.000468     -0.001431
     8   Atom        0.000304      0.001612     -0.001916
     9   Atom        0.000487      0.000500     -0.000988
    10   Atom        0.000603      0.000218     -0.000821
    11   Atom        0.002784     -0.004813      0.002029
    12   Atom       -0.004528     -0.008426      0.012954
    13   Atom        0.118277     -0.061591     -0.056686
    14   Atom        0.006985     -0.006691     -0.000294
    15   Atom        0.002060      0.004224     -0.006284
    16   Atom        2.389397      0.428645     -2.818043
    17   Atom        0.001635     -0.000519     -0.001115
    18   Atom        0.002062     -0.001032     -0.001030
    19   Atom        0.001889     -0.001458     -0.000431
    20   Atom        0.002363     -0.001344     -0.001019
    21   Atom        0.003070     -0.000538     -0.002532
    22   Atom       -0.000037     -0.000941      0.000978
    23   Atom        0.000621     -0.000204     -0.000418
    24   Atom       -0.000170      0.001015     -0.000845
    25   Atom        0.010240     -0.000942     -0.009298
    26   Atom        0.007569     -0.003210     -0.004359
    27   Atom        0.001073     -0.000664     -0.000409
    28   Atom        0.126826     -0.079021     -0.047805
    29   Atom        0.008459     -0.001111     -0.007348
    30   Atom       -0.055984      0.094976     -0.038992
    31   Atom       -0.000686      0.001925     -0.001239
    32   Atom        0.000323     -0.000151     -0.000172
    33   Atom       -0.217532      0.450617     -0.233085
    34   Atom        0.003008     -0.001695     -0.001314
    35   Atom        0.006798     -0.003621     -0.003177
    36   Atom        0.001345     -0.001952      0.000607
    37   Atom       -0.000260     -0.001035      0.001295
    38   Atom        0.003661      0.000828     -0.004489
    39   Atom        0.009465      0.002722     -0.012187
    40   Atom        0.003001     -0.013503      0.010502
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003523      0.004136     -0.001112
     2   Atom       -0.004143      0.000764     -0.000632
     3   Atom       -0.000449      0.001108     -0.000064
     4   Atom        0.000005      0.000471      0.000033
     5   Atom       -0.000500      0.000134     -0.000001
     6   Atom       -0.000560      0.000769     -0.000240
     7   Atom       -0.001990      0.000146     -0.000096
     8   Atom       -0.002619     -0.000375      0.000397
     9   Atom       -0.001620      0.000567     -0.000628
    10   Atom       -0.001160     -0.000080      0.000079
    11   Atom       -0.003345      0.005429     -0.004016
    12   Atom       -0.006405      0.015932     -0.011296
    13   Atom       -0.072583     -0.081246      0.028526
    14   Atom        0.002944     -0.014993     -0.006642
    15   Atom       -0.007965     -0.008065      0.012357
    16   Atom        0.030425     -1.863771      1.503031
    17   Atom        0.001577     -0.000279     -0.000002
    18   Atom       -0.000081     -0.000402      0.000019
    19   Atom       -0.000165     -0.001970      0.000207
    20   Atom        0.000500     -0.001084     -0.000090
    21   Atom        0.003438     -0.002065     -0.001210
    22   Atom        0.001400     -0.002439     -0.001880
    23   Atom        0.001813     -0.001824     -0.001354
    24   Atom        0.002091     -0.001278     -0.001654
    25   Atom        0.011030     -0.000580      0.002181
    26   Atom        0.007052      0.001479      0.004645
    27   Atom        0.000326     -0.000773     -0.000112
    28   Atom       -0.014608     -0.082834      0.005214
    29   Atom        0.006162     -0.001984      0.007190
    30   Atom        0.083272      0.043682      0.087126
    31   Atom        0.002008      0.000937      0.002318
    32   Atom        0.000934     -0.000924     -0.000727
    33   Atom        0.117168      0.007856      0.041608
    34   Atom       -0.001429     -0.001246      0.000293
    35   Atom        0.001432      0.002795      0.000874
    36   Atom       -0.000952      0.002292     -0.001190
    37   Atom       -0.000768      0.001841     -0.001141
    38   Atom        0.006762     -0.003713     -0.002053
    39   Atom       -0.012955     -0.004668      0.000333
    40   Atom       -0.000525     -0.012536     -0.000904
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.821    -0.293    -0.274  0.1838  0.9720  0.1466
     1 C(13)  Bbb    -0.0051    -0.686    -0.245    -0.229 -0.2960 -0.0875  0.9512
              Bcc     0.0112     1.508     0.538     0.503  0.9373 -0.2182  0.2716
 
              Baa    -0.0035    -0.465    -0.166    -0.155  0.3486  0.7447  0.5691
     2 C(13)  Bbb    -0.0031    -0.413    -0.147    -0.138 -0.3503 -0.4596  0.8161
              Bcc     0.0065     0.877     0.313     0.293  0.8693 -0.4839  0.1007
 
              Baa    -0.0014    -0.186    -0.066    -0.062 -0.3074 -0.5524  0.7748
     3 C(13)  Bbb    -0.0012    -0.165    -0.059    -0.055 -0.0726  0.8255  0.5597
              Bcc     0.0026     0.351     0.125     0.117  0.9488 -0.1158  0.2938
 
              Baa    -0.0009    -0.496    -0.177    -0.166 -0.1773 -0.2096  0.9616
     4 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.0422  0.9778  0.2054
              Bcc     0.0017     0.910     0.325     0.304  0.9832  0.0042  0.1822
 
              Baa    -0.0006    -0.347    -0.124    -0.116  0.2732  0.7863 -0.5541
     5 H(1)   Bbb    -0.0006    -0.304    -0.108    -0.101  0.1004  0.5496  0.8294
              Bcc     0.0012     0.650     0.232     0.217  0.9567 -0.2822  0.0712
 
              Baa    -0.0008    -0.448    -0.160    -0.149  0.2418  0.9649  0.1024
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3939  0.0012  0.9192
              Bcc     0.0016     0.835     0.298     0.278  0.8868 -0.2626  0.3803
 
              Baa    -0.0014    -0.193    -0.069    -0.065 -0.1371 -0.0935  0.9861
     7 C(13)  Bbb    -0.0013    -0.173    -0.062    -0.058  0.6482  0.7443  0.1607
              Bcc     0.0027     0.366     0.131     0.122  0.7490 -0.6612  0.0415
 
              Baa    -0.0020    -1.056    -0.377    -0.352  0.2229  0.0550  0.9733
     8 H(1)   Bbb    -0.0017    -0.924    -0.330    -0.308  0.7577  0.6184 -0.2085
              Bcc     0.0037     1.980     0.706     0.660 -0.6134  0.7839  0.0961
 
              Baa    -0.0012    -0.651    -0.232    -0.217  0.1197  0.4379  0.8910
     9 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.197  0.7217  0.5779 -0.3810
              Bcc     0.0023     1.243     0.443     0.414 -0.6818  0.6887 -0.2469
 
              Baa    -0.0008    -0.442    -0.158    -0.147 -0.0513 -0.1314  0.9900
    10 H(1)   Bbb    -0.0008    -0.408    -0.146    -0.136  0.6456  0.7520  0.1333
              Bcc     0.0016     0.849     0.303     0.283  0.7619 -0.6460 -0.0462
 
              Baa    -0.0068    -0.908    -0.324    -0.303  0.1300  0.9298  0.3442
    11 C(13)  Bbb    -0.0029    -0.394    -0.141    -0.131  0.7248  0.1478 -0.6729
              Bcc     0.0097     1.302     0.465     0.434  0.6765 -0.3370  0.6548
 
              Baa    -0.0140     1.014     0.362     0.338  0.7872 -0.2431 -0.5668
    12 O(17)  Bbb    -0.0131     0.948     0.338     0.316  0.3912  0.9073  0.1541
              Bcc     0.0271    -1.963    -0.700    -0.655  0.4768 -0.3430  0.8093
 
              Baa    -0.0886    -3.417    -1.219    -1.140  0.3619 -0.0119  0.9321
    13 N(14)  Bbb    -0.0872    -3.364    -1.200    -1.122  0.2950  0.9500 -0.1025
              Bcc     0.1758     6.780     2.419     2.262  0.8843 -0.3121 -0.3473
 
              Baa    -0.0140    -7.468    -2.665    -2.491  0.4611  0.4880  0.7411
    14 H(1)   Bbb    -0.0063    -3.374    -1.204    -1.126 -0.4761  0.8409 -0.2575
              Bcc     0.0203    10.842     3.869     3.617  0.7488  0.2341 -0.6201
 
              Baa    -0.0149    -7.947    -2.836    -2.651  0.1837 -0.4785  0.8587
    15 H(1)   Bbb    -0.0046    -2.464    -0.879    -0.822  0.8217  0.5542  0.1330
              Bcc     0.0195    10.411     3.715     3.473 -0.5395  0.6811  0.4950
 
              Baa    -3.8988  -551.998  -196.966  -184.127  0.2709 -0.3175  0.9087
    16 Cu(63) Bbb     0.8312   117.681    41.991    39.254  0.2733  0.9305  0.2437
              Bcc     3.0676   434.317   154.975   144.873  0.9230 -0.1824 -0.3388
 
              Baa    -0.0014    -0.753    -0.269    -0.251 -0.4476  0.7908 -0.4175
    17 H(1)   Bbb    -0.0011    -0.573    -0.204    -0.191 -0.1393  0.3995  0.9061
              Bcc     0.0025     1.325     0.473     0.442  0.8833  0.4637 -0.0686
 
              Baa    -0.0011    -0.578    -0.206    -0.193  0.1208 -0.1671  0.9785
    18 H(1)   Bbb    -0.0010    -0.551    -0.197    -0.184  0.0471  0.9856  0.1625
              Bcc     0.0021     1.129     0.403     0.377  0.9916 -0.0264 -0.1269
 
              Baa    -0.0016    -0.865    -0.309    -0.289  0.3901 -0.5466  0.7410
    19 H(1)   Bbb    -0.0014    -0.751    -0.268    -0.250  0.3119  0.8356  0.4522
              Bcc     0.0030     1.616     0.577     0.539  0.8663 -0.0547 -0.4965
 
              Baa    -0.0014    -0.193    -0.069    -0.064 -0.2360  0.8745 -0.4238
    20 C(13)  Bbb    -0.0013    -0.175    -0.063    -0.059  0.1906  0.4693  0.8622
              Bcc     0.0027     0.368     0.131     0.123  0.9529  0.1227 -0.2775
 
              Baa    -0.0032    -0.432    -0.154    -0.144  0.2622  0.0970  0.9601
    21 C(13)  Bbb    -0.0026    -0.351    -0.125    -0.117 -0.5034  0.8626  0.0503
              Bcc     0.0058     0.783     0.279     0.261  0.8233  0.4965 -0.2750
 
              Baa    -0.0021    -1.131    -0.404    -0.377  0.3272  0.6714  0.6649
    22 H(1)   Bbb    -0.0019    -1.034    -0.369    -0.345  0.7567 -0.6076  0.2412
              Bcc     0.0041     2.166     0.773     0.722 -0.5659 -0.4242  0.7069
 
              Baa    -0.0018    -0.241    -0.086    -0.080  0.6239 -0.0468  0.7801
    23 C(13)  Bbb    -0.0016    -0.217    -0.078    -0.072 -0.3898  0.8465  0.3625
              Bcc     0.0034     0.458     0.163     0.153  0.6773  0.5303 -0.5099
 
              Baa    -0.0018    -0.980    -0.350    -0.327  0.4293  0.1965  0.8815
    24 H(1)   Bbb    -0.0017    -0.932    -0.333    -0.311  0.7188 -0.6653 -0.2018
              Bcc     0.0036     1.912     0.682     0.638  0.5468  0.7203 -0.4269
 
              Baa    -0.0108     0.783     0.279     0.261  0.2829 -0.4971  0.8203
    25 O(17)  Bbb    -0.0062     0.449     0.160     0.150 -0.4430  0.6908  0.5714
              Bcc     0.0170    -1.232    -0.440    -0.411  0.8507  0.5251  0.0248
 
              Baa    -0.0094    -1.265    -0.451    -0.422 -0.2574  0.7486 -0.6110
    26 C(13)  Bbb    -0.0024    -0.318    -0.113    -0.106 -0.4462  0.4688  0.7623
              Bcc     0.0118     1.583     0.565     0.528  0.8571  0.4689  0.2133
 
              Baa    -0.0008    -0.403    -0.144    -0.135  0.4058 -0.5577  0.7241
    27 H(1)   Bbb    -0.0007    -0.375    -0.134    -0.125  0.0993  0.8145  0.5716
              Bcc     0.0015     0.778     0.278     0.260  0.9086  0.1601 -0.3859
 
              Baa    -0.0811    -3.129    -1.117    -1.044  0.3571  0.4540  0.8164
    28 N(14)  Bbb    -0.0797    -3.075    -1.097    -1.026 -0.1151  0.8887 -0.4438
              Bcc     0.1609     6.204     2.214     2.070  0.9270 -0.0645 -0.3696
 
              Baa    -0.0133    -1.783    -0.636    -0.595  0.2354 -0.5796  0.7801
    29 C(13)  Bbb     0.0017     0.227     0.081     0.076 -0.4215  0.6624  0.6193
              Bcc     0.0116     1.556     0.555     0.519  0.8758  0.4746  0.0884
 
              Baa    -0.0945     6.836     2.439     2.280  0.9129 -0.2546 -0.3190
    30 O(17)  Bbb    -0.0815     5.899     2.105     1.968  0.1597 -0.4965  0.8532
              Bcc     0.1760   -12.734    -4.544    -4.248  0.3756  0.8299  0.4126
 
              Baa    -0.0025    -1.321    -0.471    -0.441  0.1178 -0.5043  0.8555
    31 H(1)   Bbb    -0.0017    -0.899    -0.321    -0.300  0.9020 -0.3061 -0.3046
              Bcc     0.0042     2.220     0.792     0.740  0.4155  0.8075  0.4188
 
              Baa    -0.0009    -0.474    -0.169    -0.158  0.0814  0.6453  0.7596
    32 H(1)   Bbb    -0.0009    -0.467    -0.167    -0.156  0.7343 -0.5541  0.3920
              Bcc     0.0018     0.941     0.336     0.314  0.6739  0.5259 -0.5190
 
              Baa    -0.2378   -12.443    -4.440    -4.151  0.9320 -0.1384 -0.3351
    33 Cl(35) Bbb    -0.2354   -12.318    -4.395    -4.109  0.3215 -0.1119  0.9403
              Bcc     0.4731    24.761     8.835     8.259  0.1676  0.9840  0.0598
 
              Baa    -0.0021    -1.121    -0.400    -0.374  0.2923  0.9501  0.1090
    34 H(1)   Bbb    -0.0016    -0.871    -0.311    -0.290  0.2052 -0.1736  0.9632
              Bcc     0.0037     1.992     0.711     0.664  0.9340 -0.2592 -0.2457
 
              Baa    -0.0044    -2.325    -0.830    -0.775 -0.0953 -0.6788  0.7281
    35 H(1)   Bbb    -0.0034    -1.813    -0.647    -0.605 -0.2756  0.7209  0.6359
              Bcc     0.0078     4.138     1.476     1.380  0.9565  0.1401  0.2558
 
              Baa    -0.0024     0.175     0.063     0.058  0.0235  0.9363  0.3503
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031  0.6872  0.2394 -0.6859
              Bcc     0.0037    -0.267    -0.095    -0.089  0.7261 -0.2568  0.6378
 
              Baa    -0.0015    -0.805    -0.287    -0.268  0.4233  0.9016  0.0890
    37 H(1)   Bbb    -0.0015    -0.788    -0.281    -0.263  0.7394 -0.2870 -0.6090
              Bcc     0.0030     1.593     0.568     0.531  0.5236 -0.3236  0.7882
 
              Baa    -0.0060    -3.224    -1.150    -1.075  0.4745 -0.2117  0.8545
    38 H(1)   Bbb    -0.0043    -2.289    -0.817    -0.764 -0.4519  0.7745  0.4427
              Bcc     0.0103     5.513     1.967     1.839  0.7555  0.5962 -0.2718
 
              Baa    -0.0137    -7.307    -2.607    -2.437  0.3138  0.2289  0.9215
    39 H(1)   Bbb    -0.0063    -3.341    -1.192    -1.114  0.5232  0.7682 -0.3690
              Bcc     0.0200    10.648     3.799     3.552  0.7923 -0.5979 -0.1213
 
              Baa    -0.0136    -7.275    -2.596    -2.427  0.0973  0.9914  0.0877
    40 H(1)   Bbb    -0.0062    -3.312    -1.182    -1.105  0.7965 -0.1304  0.5905
              Bcc     0.0198    10.586     3.777     3.531 -0.5968 -0.0123  0.8023
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Aug  3 11:22:51 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Aug  3 11:23:09 2021, MaxMem=  4294967296 cpu:       293.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 11:23:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 11:33:22 2021, MaxMem=  4294967296 cpu:      9797.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.21052552D+00-3.48895714D+00 1.52428926D-01
 Polarizability= 2.42346285D+02 6.01991162D-02 2.17530957D+02
                -8.18476451D+00 3.23529668D+00 2.02630697D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000091384    0.000022041    0.000133793
      2        6          -0.000018137    0.000010195   -0.000032703
      3        6          -0.000006015   -0.000014424    0.000000797
      4        1           0.000002310    0.000006162   -0.000001282
      5        1          -0.000005963    0.000003575   -0.000011285
      6        1          -0.000001564    0.000007900   -0.000008507
      7        6           0.000004522    0.000005436   -0.000000218
      8        1          -0.000009320    0.000007206    0.000002671
      9        1          -0.000009218    0.000002423   -0.000019891
     10        1          -0.000007212   -0.000007887   -0.000014596
     11        6          -0.000084246    0.000022916    0.000095005
     12        8          -0.000025161    0.000060462   -0.000305455
     13        7          -0.000241282    0.000090484   -0.000048282
     14        1          -0.000026664   -0.000020626   -0.000014884
     15        1           0.000332986    0.000001563   -0.000082620
     16       29          -0.000217550   -0.001947512    0.002883993
     17        1          -0.001471393   -0.000042727   -0.001617109
     18        1          -0.001695833   -0.001134539    0.000740664
     19        1          -0.000076181   -0.000386115    0.000476984
     20        6           0.003081778   -0.000942897   -0.002855406
     21        6           0.062876643    0.011864039   -0.001105384
     22        1           0.000558143    0.000360793   -0.000701916
     23        6           0.009759225   -0.005151471   -0.021065553
     24        1           0.000269306   -0.004426099   -0.000322048
     25        8           0.005536370   -0.011493365    0.003600385
     26        6          -0.079194617   -0.063643960   -0.040378522
     27        1          -0.000168389    0.000177410   -0.000681577
     28        7           0.007697785    0.019342323    0.009646069
     29        6           0.026506465    0.035389928    0.017241499
     30        8          -0.021945455    0.004428745    0.008202282
     31        1          -0.000295223    0.000037647   -0.003167404
     32        1          -0.001174483   -0.001510348   -0.000574691
     33       17           0.000142508   -0.000185911   -0.000138927
     34        1           0.000010960   -0.000002913   -0.000018733
     35        1          -0.000018814    0.000003462   -0.000029620
     36        8           0.000044150   -0.000014202   -0.000011633
     37        1          -0.000006571    0.000011883   -0.000014669
     38        1          -0.009784730    0.012104885    0.030476374
     39        1          -0.000541635    0.002088999    0.000624608
     40        1           0.000111121    0.004874520   -0.000902209
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.079194617 RMS     0.013358434
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 11:33:22 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.064366789 RMS     0.007385922
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .73859D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00220   0.00133   0.00157   0.00181   0.00205
     Eigenvalues ---    0.00264   0.00309   0.00318   0.00389   0.00688
     Eigenvalues ---    0.00749   0.00790   0.01135   0.01310   0.01728
     Eigenvalues ---    0.01937   0.02019   0.02228   0.02510   0.03436
     Eigenvalues ---    0.03481   0.03679   0.03815   0.03965   0.04183
     Eigenvalues ---    0.04330   0.04468   0.04472   0.04568   0.04602
     Eigenvalues ---    0.04626   0.04678   0.04730   0.04754   0.04784
     Eigenvalues ---    0.04853   0.04875   0.04931   0.04985   0.05027
     Eigenvalues ---    0.05168   0.05220   0.05285   0.05900   0.05960
     Eigenvalues ---    0.06288   0.07415   0.08083   0.08651   0.09613
     Eigenvalues ---    0.10490   0.11845   0.12648   0.12716   0.12806
     Eigenvalues ---    0.12983   0.13118   0.13604   0.13948   0.14283
     Eigenvalues ---    0.14994   0.15042   0.15266   0.15664   0.15843
     Eigenvalues ---    0.16104   0.16110   0.16767   0.17636   0.19192
     Eigenvalues ---    0.19232   0.20253   0.20420   0.20746   0.21604
     Eigenvalues ---    0.25466   0.25587   0.27068   0.27595   0.28982
     Eigenvalues ---    0.30680   0.31323   0.31748   0.33459   0.34230
     Eigenvalues ---    0.34334   0.34890   0.34993   0.35016   0.35102
     Eigenvalues ---    0.35190   0.35270   0.35298   0.35455   0.35536
     Eigenvalues ---    0.35652   0.35888   0.36090   0.36169   0.36209
     Eigenvalues ---    0.36406   0.38590   0.45245   0.46726   0.46904
     Eigenvalues ---    0.47619   0.47675   0.48958   0.52307   0.55022
     Eigenvalues ---    0.55515   0.80170   0.82992   0.89945
 Eigenvalue     1 is  -2.20D-03 should be greater than     0.000000 Eigenvector:
                          D95       D89       D92       D94       D93
   1                    0.39945   0.37762   0.37082   0.29990   0.29283
                          D88       D91       D87       D90      D106
   1                    0.27807   0.27127   0.27100   0.26420  -0.09464
 RFO step:  Lambda=-6.28010038D-02 EMin=-2.19833883D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.648
 Iteration  1 RMS(Cart)=  0.13867001 RMS(Int)=  0.01026623
 Iteration  2 RMS(Cart)=  0.02630734 RMS(Int)=  0.00165806
 Iteration  3 RMS(Cart)=  0.00048003 RMS(Int)=  0.00163669
 Iteration  4 RMS(Cart)=  0.00000086 RMS(Int)=  0.00163669
 ITry= 1 IFail=0 DXMaxC= 7.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91607   0.00000   0.00000   0.00028   0.00028   2.91635
    R2        2.86288   0.00015   0.00000   0.00041   0.00041   2.86329
    R3        2.78566   0.00017   0.00000   0.00043   0.00043   2.78609
    R4        2.05343   0.00001   0.00000   0.00009   0.00009   2.05352
    R5        2.88140   0.00002   0.00000   0.00016   0.00016   2.88157
    R6        2.88310  -0.00001   0.00000   0.00032   0.00032   2.88342
    R7        2.05589  -0.00002   0.00000   0.00002   0.00002   2.05591
    R8        2.05255   0.00000   0.00000  -0.00004  -0.00004   2.05250
    R9        2.05113   0.00000   0.00000   0.00001   0.00001   2.05113
   R10        2.04686   0.00001   0.00000  -0.00004  -0.00004   2.04683
   R11        2.05374   0.00000   0.00000  -0.00006  -0.00006   2.05369
   R12        2.05260   0.00001   0.00000   0.00002   0.00002   2.05261
   R13        2.04991   0.00001   0.00000   0.00000   0.00000   2.04991
   R14        2.28092   0.00000   0.00000  -0.00008  -0.00008   2.28084
   R15        2.47081   0.00000   0.00000  -0.00007  -0.00007   2.47074
   R16        1.90527  -0.00001   0.00000  -0.00015  -0.00015   1.90513
   R17        1.90915  -0.00001   0.00000  -0.00005  -0.00005   1.90911
   R18        3.82462  -0.00018   0.00000   0.00025   0.00026   3.82488
   R19        3.84496   0.00304   0.00000   0.01796   0.01733   3.86228
   R20        3.90334  -0.00506   0.00000  -0.01656  -0.01870   3.88464
   R21        4.32343  -0.00019   0.00000  -0.00115  -0.00115   4.32228
   R22        2.05108  -0.00166   0.00000   0.00071   0.00071   2.05179
   R23        2.05179  -0.00085   0.00000  -0.00046  -0.00046   2.05132
   R24        2.05339  -0.00049   0.00000   0.00016   0.00016   2.05355
   R25        2.87971   0.00004   0.00000   0.00739   0.00739   2.88710
   R26        2.04992   0.00020   0.00000   0.00045   0.00045   2.05036
   R27        2.88283   0.01753   0.00000  -0.02420  -0.02420   2.85863
   R28        2.90756   0.06437   0.00000   0.00960   0.00960   2.91716
   R29        2.05479   0.00033   0.00000  -0.00049  -0.00049   2.05430
   R30        2.05265   0.00283   0.00000   0.00847   0.00847   2.06112
   R31        2.04942   0.00022   0.00000   0.00052   0.00052   2.04994
   R32        2.45207   0.01159   0.00000   0.01234   0.01234   2.46441
   R33        1.81628  -0.00146   0.00000  -0.00208  -0.00208   1.81420
   R34        2.78339   0.01147   0.00000  -0.01080  -0.00874   2.77466
   R35        2.85166  -0.00962   0.00000  -0.04575  -0.04383   2.80784
   R36        2.29787  -0.02287   0.00000  -0.03820  -0.03820   2.25967
   R37        1.90370   0.00187   0.00000   0.00359   0.00359   1.90729
   R38        1.90765   0.00032   0.00000  -0.00121  -0.00121   1.90644
   R39        2.29666   0.02025   0.00000   0.01936   0.01920   2.31586
   R40        1.81492   0.00001   0.00000   0.00005   0.00005   1.81497
    A1        2.02294  -0.00018   0.00000  -0.00113  -0.00113   2.02181
    A2        1.96038  -0.00016   0.00000  -0.00060  -0.00060   1.95978
    A3        1.89532   0.00008   0.00000   0.00082   0.00082   1.89614
    A4        1.88089   0.00041   0.00000   0.00080   0.00080   1.88169
    A5        1.82853  -0.00011   0.00000  -0.00031  -0.00031   1.82823
    A6        1.86528  -0.00004   0.00000   0.00055   0.00055   1.86583
    A7        1.97290  -0.00001   0.00000   0.00105   0.00105   1.97395
    A8        1.96894   0.00002   0.00000  -0.00063  -0.00063   1.96830
    A9        1.81240   0.00000   0.00000  -0.00001  -0.00001   1.81239
   A10        1.94873  -0.00001   0.00000  -0.00063  -0.00063   1.94810
   A11        1.86597   0.00001   0.00000   0.00019   0.00019   1.86617
   A12        1.88444   0.00000   0.00000   0.00009   0.00009   1.88452
   A13        1.94102   0.00000   0.00000   0.00042   0.00042   1.94144
   A14        1.90808   0.00002   0.00000  -0.00021  -0.00021   1.90787
   A15        1.95284   0.00000   0.00000  -0.00015  -0.00015   1.95269
   A16        1.88217   0.00000   0.00000   0.00005   0.00005   1.88222
   A17        1.89128   0.00000   0.00000   0.00003   0.00003   1.89132
   A18        1.88633  -0.00001   0.00000  -0.00016  -0.00016   1.88617
   A19        1.96708  -0.00001   0.00000   0.00016   0.00016   1.96725
   A20        1.94297  -0.00001   0.00000   0.00002   0.00002   1.94299
   A21        1.91564   0.00001   0.00000   0.00024   0.00024   1.91587
   A22        1.88673   0.00001   0.00000  -0.00048  -0.00048   1.88625
   A23        1.86886   0.00000   0.00000  -0.00001  -0.00001   1.86885
   A24        1.87901   0.00000   0.00000   0.00005   0.00005   1.87906
   A25        2.14728   0.00039   0.00000   0.00049   0.00049   2.14777
   A26        1.99251  -0.00015   0.00000   0.00020   0.00020   1.99271
   A27        2.14265  -0.00024   0.00000  -0.00070  -0.00070   2.14195
   A28        1.90086  -0.00017   0.00000   0.00078   0.00064   1.90150
   A29        1.92303   0.00017   0.00000   0.00056   0.00061   1.92364
   A30        1.99192   0.00011   0.00000   0.00105   0.00106   1.99298
   A31        1.85504   0.00004   0.00000  -0.00071  -0.00063   1.85441
   A32        1.92013   0.00017   0.00000   0.00312   0.00311   1.92324
   A33        1.86790  -0.00032   0.00000  -0.00498  -0.00496   1.86293
   A34        1.57982  -0.00009   0.00000  -0.00145  -0.00084   1.57897
   A35        1.65947   0.00067   0.00000   0.00835   0.00799   1.66746
   A36        1.39732   0.00061   0.00000   0.00538   0.00371   1.40104
   A37        1.66556  -0.00099   0.00000  -0.00830  -0.00688   1.65868
   A38        2.76935  -0.00280   0.00000  -0.01465  -0.01399   2.75536
   A39        1.88792   0.00108   0.00000   0.00076   0.00074   1.88866
   A40        1.94409  -0.00278   0.00000   0.00181   0.00179   1.94588
   A41        1.88608   0.00117   0.00000  -0.00144  -0.00146   1.88462
   A42        1.95336  -0.00018   0.00000  -0.01196  -0.01195   1.94141
   A43        1.87445  -0.00015   0.00000   0.00319   0.00322   1.87767
   A44        1.91536   0.00099   0.00000   0.00789   0.00789   1.92325
   A45        1.88444   0.00558   0.00000  -0.00929  -0.00929   1.87514
   A46        1.88720  -0.00347   0.00000   0.02073   0.02080   1.90800
   A47        1.83915  -0.00528   0.00000   0.00875   0.00886   1.84801
   A48        1.95030  -0.01297   0.00000  -0.00579  -0.00584   1.94446
   A49        1.93100  -0.00835   0.00000   0.00689   0.00673   1.93773
   A50        1.96600   0.02449   0.00000  -0.01965  -0.01963   1.94637
   A51        1.96085  -0.00041   0.00000  -0.00184  -0.00185   1.95900
   A52        1.95829   0.00178   0.00000  -0.00036  -0.00036   1.95793
   A53        1.91216   0.00170   0.00000   0.01080   0.01079   1.92295
   A54        1.88548   0.00031   0.00000  -0.00112  -0.00112   1.88436
   A55        1.86560  -0.00085   0.00000   0.00086   0.00085   1.86645
   A56        1.87731  -0.00278   0.00000  -0.00875  -0.00875   1.86857
   A57        1.93371  -0.00178   0.00000  -0.01161  -0.01161   1.92211
   A58        2.00513   0.01039   0.00000   0.04602   0.03016   2.03529
   A59        1.97094   0.02231   0.00000   0.13428   0.12833   2.09927
   A60        1.13187   0.02943   0.00000   0.22048   0.21653   1.34840
   A61        1.87752  -0.00551   0.00000   0.02940   0.02235   1.89987
   A62        1.54104   0.00176   0.00000   0.05014   0.05120   1.59223
   A63        1.17479  -0.00025   0.00000  -0.03942  -0.04351   1.13128
   A64        1.98757   0.00378   0.00000  -0.01755  -0.01376   1.97381
   A65        1.89774  -0.00512   0.00000  -0.01494  -0.01485   1.88289
   A66        1.85085   0.00203   0.00000   0.03502   0.03265   1.88349
   A67        1.93439   0.00149   0.00000   0.01807   0.01581   1.95020
   A68        1.93386  -0.00227   0.00000  -0.01704  -0.01701   1.91685
   A69        1.85279  -0.00022   0.00000  -0.00222  -0.00146   1.85134
   A70        2.00329  -0.00162   0.00000   0.00845   0.00668   2.00997
   A71        2.14153  -0.00371   0.00000  -0.00364  -0.00543   2.13610
   A72        2.13799   0.00541   0.00000  -0.00438  -0.00096   2.13703
   A73        2.00405  -0.00312   0.00000  -0.00169  -0.00207   2.00198
   A74        1.91945   0.00002   0.00000  -0.00020  -0.00020   1.91925
   A75        2.97714   0.00052   0.00000   0.00392   0.00287   2.98001
   A76        3.05749  -0.00033   0.00000  -0.00974  -0.00967   3.04782
    D1       -1.35692   0.00017   0.00000   0.00418   0.00418  -1.35274
    D2        0.87483   0.00016   0.00000   0.00367   0.00367   0.87851
    D3        2.91056   0.00017   0.00000   0.00346   0.00346   2.91402
    D4        2.75367  -0.00012   0.00000   0.00453   0.00453   2.75820
    D5       -1.29776  -0.00013   0.00000   0.00402   0.00402  -1.29374
    D6        0.73796  -0.00012   0.00000   0.00381   0.00381   0.74177
    D7        0.69454  -0.00003   0.00000   0.00367   0.00367   0.69822
    D8        2.92630  -0.00004   0.00000   0.00316   0.00316   2.92946
    D9       -1.32116  -0.00003   0.00000   0.00295   0.00295  -1.31821
   D10       -2.38077  -0.00011   0.00000  -0.00396  -0.00396  -2.38473
   D11        0.80154  -0.00005   0.00000  -0.00369  -0.00369   0.79785
   D12       -0.16771  -0.00011   0.00000  -0.00495  -0.00495  -0.17266
   D13        3.01460  -0.00004   0.00000  -0.00468  -0.00468   3.00992
   D14        1.81423  -0.00003   0.00000  -0.00412  -0.00412   1.81011
   D15       -1.28665   0.00004   0.00000  -0.00385  -0.00385  -1.29050
   D16       -1.38341   0.00000   0.00000  -0.00583  -0.00588  -1.38929
   D17        0.64494   0.00003   0.00000  -0.00592  -0.00593   0.63901
   D18        2.74674  -0.00017   0.00000  -0.01123  -0.01118   2.73556
   D19        2.65065   0.00002   0.00000  -0.00454  -0.00458   2.64606
   D20       -1.60419   0.00006   0.00000  -0.00463  -0.00463  -1.60883
   D21        0.49761  -0.00015   0.00000  -0.00994  -0.00988   0.48773
   D22        0.69342  -0.00002   0.00000  -0.00482  -0.00486   0.68856
   D23        2.72176   0.00002   0.00000  -0.00490  -0.00491   2.71685
   D24       -1.45962  -0.00019   0.00000  -0.01021  -0.01016  -1.46978
   D25       -0.90315   0.00001   0.00000   0.00168   0.00168  -0.90147
   D26       -2.97957   0.00000   0.00000   0.00149   0.00149  -2.97809
   D27        1.21464   0.00000   0.00000   0.00192   0.00192   1.21655
   D28        3.13777   0.00000   0.00000   0.00220   0.00220   3.13997
   D29        1.06135   0.00000   0.00000   0.00201   0.00201   1.06336
   D30       -1.02763   0.00000   0.00000   0.00244   0.00244  -1.02519
   D31        1.08032   0.00000   0.00000   0.00233   0.00233   1.08265
   D32       -0.99610   0.00000   0.00000   0.00213   0.00213  -0.99397
   D33       -3.08508   0.00000   0.00000   0.00256   0.00256  -3.08252
   D34        0.92157   0.00001   0.00000  -0.00264  -0.00264   0.91893
   D35       -1.20182   0.00000   0.00000  -0.00215  -0.00215  -1.20397
   D36        3.00279   0.00001   0.00000  -0.00238  -0.00238   3.00041
   D37       -3.11725   0.00000   0.00000  -0.00226  -0.00226  -3.11951
   D38        1.04255  -0.00001   0.00000  -0.00177  -0.00177   1.04078
   D39       -1.03603   0.00000   0.00000  -0.00200  -0.00200  -1.03803
   D40       -1.07091   0.00000   0.00000  -0.00233  -0.00233  -1.07324
   D41        3.08889   0.00000   0.00000  -0.00184  -0.00184   3.08705
   D42        1.01031   0.00000   0.00000  -0.00207  -0.00207   1.00824
   D43        3.09570  -0.00003   0.00000   0.00086   0.00086   3.09656
   D44       -0.00530   0.00002   0.00000   0.00110   0.00110  -0.00419
   D45       -2.13699  -0.00291   0.00000  -0.01386  -0.01321  -2.15020
   D46        1.36423  -0.00015   0.00000  -0.00045  -0.00057   1.36366
   D47        2.00362  -0.00289   0.00000  -0.01804  -0.01722   1.98640
   D48       -0.77834  -0.00013   0.00000  -0.00462  -0.00457  -0.78292
   D49       -0.00466  -0.00285   0.00000  -0.01607  -0.01534  -0.02000
   D50       -2.78662  -0.00009   0.00000  -0.00265  -0.00269  -2.78931
   D51       -2.25124   0.00102   0.00000   0.03062   0.03053  -2.22071
   D52        1.85577  -0.00006   0.00000   0.03075   0.03048   1.88625
   D53       -0.16781   0.00161   0.00000   0.02031   0.02038  -0.14744
   D54        1.82397   0.00110   0.00000   0.02675   0.02640   1.85037
   D55       -0.35221   0.00002   0.00000   0.02688   0.02635  -0.32586
   D56       -2.37579   0.00169   0.00000   0.01645   0.01625  -2.35954
   D57       -0.17134   0.00115   0.00000   0.02732   0.02710  -0.14424
   D58       -2.34752   0.00007   0.00000   0.02745   0.02705  -2.32047
   D59        1.91208   0.00173   0.00000   0.01702   0.01695   1.92904
   D60       -0.17009   0.00381   0.00000   0.04543   0.04425  -0.12583
   D61       -2.33625   0.00310   0.00000   0.04575   0.04449  -2.29176
   D62        1.96104   0.00472   0.00000   0.03782   0.03707   1.99810
   D63        2.60424   0.00103   0.00000   0.03127   0.03075   2.63500
   D64        0.43808   0.00032   0.00000   0.03159   0.03099   0.46907
   D65       -1.54782   0.00194   0.00000   0.02367   0.02357  -1.52425
   D66       -3.11297  -0.00028   0.00000  -0.02367  -0.02366  -3.13663
   D67        0.11272   0.00005   0.00000  -0.01393  -0.01399   0.09873
   D68       -1.27232  -0.00062   0.00000  -0.01431  -0.01356  -1.28588
   D69       -1.03773  -0.00054   0.00000   0.01190   0.01192  -1.02582
   D70       -3.11092   0.00783   0.00000  -0.00424  -0.00427  -3.11519
   D71        0.96653  -0.00813   0.00000   0.02076   0.02077   0.98730
   D72        3.12945   0.00016   0.00000   0.01804   0.01804  -3.13569
   D73        1.05626   0.00853   0.00000   0.00189   0.00186   1.05812
   D74       -1.14947  -0.00743   0.00000   0.02689   0.02689  -1.12258
   D75        1.05018  -0.00019   0.00000   0.01642   0.01645   1.06663
   D76       -1.02301   0.00818   0.00000   0.00028   0.00027  -1.02274
   D77        3.05444  -0.00778   0.00000   0.02528   0.02530   3.07975
   D78       -3.11188   0.00304   0.00000   0.02004   0.02002  -3.09186
   D79        1.04280   0.00162   0.00000   0.02313   0.02311   1.06592
   D80       -1.04106   0.00284   0.00000   0.02712   0.02711  -1.01396
   D81       -1.04033   0.00001   0.00000   0.01834   0.01828  -1.02206
   D82        3.11435  -0.00140   0.00000   0.02143   0.02137   3.13572
   D83        1.03048  -0.00019   0.00000   0.02542   0.02536   1.05584
   D84        1.14617  -0.00225   0.00000   0.00756   0.00763   1.15381
   D85       -0.98233  -0.00367   0.00000   0.01065   0.01072  -0.97161
   D86       -3.06620  -0.00245   0.00000   0.01464   0.01472  -3.05148
   D87       -3.13927  -0.01162   0.00000   0.06803   0.06535  -3.07392
   D88       -0.97699   0.00815   0.00000   0.25943   0.26496  -0.71203
   D89       -1.82530   0.00203   0.00000   0.23613   0.23333  -1.59197
   D90        1.11140  -0.01112   0.00000   0.07069   0.06797   1.17937
   D91       -3.00951   0.00865   0.00000   0.26208   0.26758  -2.74193
   D92        2.42537   0.00254   0.00000   0.23878   0.23595   2.66132
   D93       -1.08557  -0.00609   0.00000   0.08801   0.08531  -1.00026
   D94        1.07672   0.01367   0.00000   0.27941   0.28492   1.36163
   D95        0.22840   0.00756   0.00000   0.25611   0.25329   0.48169
   D96        3.10153   0.00368   0.00000   0.03298   0.03260   3.13412
   D97       -0.01113   0.00081   0.00000   0.01680   0.01719   0.00606
   D98        2.40346   0.02562   0.00000   0.17601   0.17372   2.57718
   D99       -1.73345   0.02281   0.00000   0.15726   0.15607  -1.57738
   D100       0.31880   0.02205   0.00000   0.15515   0.15331   0.47211
   D101       0.19245  -0.00722   0.00000  -0.06034  -0.06031   0.13214
   D102       2.33872  -0.01002   0.00000  -0.07908  -0.07796   2.26076
   D103      -1.89222  -0.01079   0.00000  -0.08119  -0.08071  -1.97293
   D104       1.33614  -0.00587   0.00000  -0.08934  -0.09149   1.24465
   D105      -2.80076  -0.00868   0.00000  -0.10809  -0.10915  -2.90991
   D106      -0.74852  -0.00944   0.00000  -0.11020  -0.11190  -0.86042
   D107       0.83130  -0.01995   0.00000  -0.14528  -0.14688   0.68442
   D108      -2.33916  -0.01726   0.00000  -0.12912  -0.13155  -2.47071
   D109       3.06224   0.00561   0.00000   0.03582   0.03733   3.09957
   D110      -0.10822   0.00830   0.00000   0.05198   0.05266  -0.05556
   D111       1.65847   0.00104   0.00000   0.00751   0.00626   1.66473
   D112      -1.51199   0.00374   0.00000   0.02367   0.02159  -1.49040
   D113       3.07965  -0.00168   0.00000  -0.00237  -0.00324   3.07641
   D114      -0.03080  -0.00464   0.00000  -0.02000  -0.01988  -0.05068
         Item               Value     Threshold  Converged?
 Maximum Force            0.064367     0.000450     NO 
 RMS     Force            0.007386     0.000300     NO 
 Maximum Displacement     0.769638     0.001800     NO 
 RMS     Displacement     0.156515     0.001200     NO 
 Predicted change in Energy=-3.899208D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 11:33:22 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.770136    0.169897    0.068797
      2          6           0       -3.959913   -0.697023    0.531999
      3          6           0       -5.238327   -0.427592   -0.254295
      4          1           0       -5.470550    0.633205   -0.276190
      5          1           0       -6.067867   -0.939875    0.222730
      6          1           0       -5.166683   -0.782384   -1.275161
      7          6           0       -3.626626   -2.185527    0.570222
      8          1           0       -2.729765   -2.400125    1.145239
      9          1           0       -3.489155   -2.585350   -0.430312
     10          1           0       -4.440791   -2.732061    1.034061
     11          6           0       -2.090353   -0.271386   -1.211421
     12          8           0       -0.891035   -0.299192   -1.344239
     13          7           0       -1.733229    0.297990    1.109029
     14          1           0       -2.024949    0.993357    1.778154
     15          1           0       -1.644248   -0.567920    1.621766
     16         29           0        0.107287    0.744343    0.394890
     17          1           0        4.516679   -1.519319   -0.024179
     18          1           0        5.483953    0.747619   -0.032280
     19          1           0        4.629709    1.123100   -1.524218
     20          6           0        5.062757    0.318481   -0.936035
     21          6           0        4.022799   -0.753566   -0.614587
     22          1           0        3.000570   -0.640001   -2.526965
     23          6           0        3.463825   -1.376144   -1.874856
     24          1           0        2.723836   -2.147969   -1.659625
     25          8           0        2.743478   -2.071385    1.688421
     26          6           0        2.901600   -0.186294    0.282131
     27          1           0        5.875344   -0.109287   -1.513920
     28          7           0        2.018887    0.817998   -0.324564
     29          6           0        2.084828   -1.096262    1.126270
     30          8           0        0.881809   -0.933976    1.294393
     31          1           0        2.150232   -2.607801    2.219443
     32          1           0        4.258426   -1.846890   -2.443854
     33         17           0       -0.316609    2.967857    0.066522
     34          1           0       -4.140510   -0.367080    1.552850
     35          1           0       -3.132171    1.172647   -0.141637
     36          8           0       -2.915855   -0.574383   -2.178989
     37          1           0       -2.422972   -0.805910   -2.970136
     38          1           0        2.347653   -1.066837   -0.307483
     39          1           0        2.366858    1.754995   -0.184460
     40          1           0        1.980103    0.680859   -1.323290
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543268   0.000000
     3  C    2.559951   1.524859   0.000000
     4  H    2.761505   2.169033   1.086139   0.000000
     5  H    3.482860   2.144317   1.085414   1.755075   0.000000
     6  H    2.908007   2.174720   1.083133   1.759025   1.755167
     7  C    2.555978   1.525839   2.523439   3.472999   2.762618
     8  H    2.786642   2.188580   3.484604   4.328216   3.758493
     9  H    2.890932   2.171044   2.783255   3.782695   3.127908
    10  H    3.484851   2.150509   2.757989   3.755287   2.552952
    11  C    1.515188   2.591512   3.293969   3.621971   4.280687
    12  O    2.397444   3.618915   4.483683   4.793960   5.446600
    13  N    1.474336   2.506219   3.830252   3.999847   4.594227
    14  H    2.038453   2.855586   4.059032   4.027680   4.743618
    15  H    2.055167   2.562531   4.056686   4.436838   4.654466
    16  Cu   2.952268   4.317227   5.510941   5.619161   6.403027
    17  H    7.480626   8.534524   9.818603  10.219668  10.603269
    18  H    8.274900   9.570371  10.788777  10.957816  11.677209
    19  H    7.629154   9.017897  10.069532  10.188857  11.033848
    20  C    7.898479   9.197550  10.350542  10.558646  11.261304
    21  C    6.889395   8.064833   9.273862   9.600069  10.127060
    22  H    6.379260   7.603212   8.549244   8.857027   9.480891
    23  C    6.710462   7.833647   8.902439   9.296036   9.769511
    24  H    6.208356   7.181989   8.266238   8.763378   9.071758
    25  O    6.168182   6.939858   8.377674   8.868189   9.003797
    26  C    5.686912   6.885030   8.161151   8.430670   9.001264
    27  H    8.793592  10.062977  11.189355  11.437334  12.097360
    28  N    4.848660   6.226960   7.363667   7.491873   8.293686
    29  C    5.127581   6.086989   7.482091   7.876655   8.204101
    30  O    4.007159   4.907103   6.333318   6.728689   7.031819
    31  H    6.045734   6.620605   8.090952   8.649198   8.620092
    32  H    7.731851   8.815837   9.848700  10.271447  10.703535
    33  Cl   3.721341   5.188611   5.987930   5.668436   6.954979
    34  H    2.090139   1.087941   2.115333   2.472846   2.410812
    35  H    1.086673   2.152814   2.647518   2.403565   3.635082
    36  O    2.372284   2.907672   3.019913   3.406668   3.979575
    37  H    3.210582   3.826094   3.930031   4.314641   4.847432
    38  H    5.278529   6.373922   7.613052   8.000964   8.433162
    39  H    5.381949   6.823030   7.912484   7.917815   8.864125
    40  H    4.976320   6.373730   7.380863   7.524023   8.353847
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783168   0.000000
     8  H    3.796576   1.086764   0.000000
     9  H    2.603567   1.086197   1.758789   0.000000
    10  H    3.108161   1.084764   1.746468   1.752576   0.000000
    11  C    3.119133   3.032873   3.239479   2.814464   4.076969
    12  O    4.303419   3.834954   3.740635   3.579386   4.916903
    13  N    4.317427   3.169088   2.876495   3.710322   4.064200
    14  H    4.727206   3.758959   3.523218   4.452905   4.502078
    15  H    4.565712   2.766265   2.182293   3.418293   3.584628
    16  Cu   5.738879   4.749420   4.301113   4.970132   5.760117
    17  H    9.791605   8.192103   7.392855   8.086701   9.100928
    18  H   10.831515   9.590047   8.874684   9.580385  10.570989
    19  H    9.983096   9.137875   8.584927   8.992507  10.182389
    20  C   10.294093   9.167564   8.511517   9.045617  10.173717
    21  C    9.213239   7.871974   7.169747   7.734263   8.846742
    22  H    8.263856   7.476693   7.029926   7.092028   8.510669
    23  C    8.671670   7.543739   6.966353   7.203666   8.531311
    24  H    8.017040   6.730676   6.137802   6.348525   7.676523
    25  O    8.544881   6.468510   5.509947   6.602946   7.244198
    26  C    8.238791   6.833569   6.112142   6.863293   7.807499
    27  H   11.065100   9.946952   9.293384   9.746740  10.945036
    28  N    7.422754   6.457060   5.921684   6.475529   7.495080
    29  C    7.645247   5.840924   4.988059   5.975752   6.728154
    30  O    6.573419   4.734637   3.900681   4.980659   5.624140
    31  H    8.311537   6.022486   5.001142   6.230922   6.697922
    32  H    9.556762   8.448276   7.875435   8.038947   9.410409
    33  Cl   6.275958   6.145510   5.983493   6.414827   7.101696
    34  H    3.036964   2.129879   2.507912   3.045967   2.439764
    35  H    3.040767   3.468222   3.818728   3.785936   4.282698
    36  O    2.434420   3.264834   3.797164   2.725901   4.159892
    37  H    3.225128   3.985757   4.424021   3.279308   4.880087
    38  H    7.581726   6.141160   5.446856   6.032354   7.117281
    39  H    8.023850   7.212427   6.708852   7.293279   8.243941
    40  H    7.295200   6.575482   6.145646   6.432597   7.644149
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206970   0.000000
    13  N    2.415826   2.661661   0.000000
    14  H    3.246754   3.564517   1.008149   0.000000
    15  H    2.883382   3.071926   1.010256   1.614613   0.000000
    16  Cu   2.905437   2.260572   2.024037   2.553793   2.509011
    17  H    6.827865   5.698652   6.606672   7.235664   6.447582
    18  H    7.732972   6.592233   7.320688   7.727979   7.434902
    19  H    6.870347   5.703852   6.935544   7.430139   7.219370
    20  C    7.182671   5.999649   7.097050   7.619570   7.232701
    21  C    6.161114   4.988448   6.099875   6.734404   6.095175
    22  H    5.271056   4.081615   6.042278   6.815992   6.228282
    23  C    5.701713   4.517321   6.222191   7.006115   6.242756
    24  H    5.186412   4.072437   5.789092   6.651106   5.687200
    25  O    5.917348   5.054442   5.098092   5.669091   4.638641
    26  C    5.211289   4.128185   4.732856   5.282096   4.754471
    27  H    7.973087   6.771170   8.058295   8.629496   8.160095
    28  N    4.342709   3.279558   4.050181   4.561226   4.373503
    29  C    4.855652   3.948987   4.064701   4.656364   3.798772
    30  O    3.943586   3.241652   2.896640   3.521062   2.573351
    31  H    5.933989   5.222912   4.975732   5.531293   4.349300
    32  H    6.656432   5.488303   7.288581   8.085366   7.280562
    33  Cl   3.907941   3.604695   3.197159   3.121981   4.084499
    34  H    3.442890   4.353943   2.536591   2.525301   2.505276
    35  H    2.077271   2.938580   2.070321   2.223439   2.890169
    36  O    1.307459   2.207358   3.601486   4.348621   4.007838
    37  H    1.868002   2.290662   4.281814   5.093333   4.663541
    38  H    4.598450   3.486150   4.530216   5.264402   4.461636
    39  H    5.002759   4.022268   4.539459   4.870309   4.974671
    40  H    4.181853   3.033871   4.455513   5.075140   4.834121
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.974185   0.000000
    18  H    5.393609   2.464690   0.000000
    19  H    4.927345   3.040604   1.759715   0.000000
    20  C    5.148728   2.123015   1.085513   1.086693   0.000000
    21  C    4.312077   1.085761   2.174307   2.172014   1.527785
    22  H    4.338748   3.055442   3.783667   2.601561   2.775313
    23  C    4.573244   2.134012   3.462135   2.780010   2.511917
    24  H    4.408269   2.506824   4.318672   3.788216   3.475271
    25  O    4.068299   2.526265   4.291597   4.907510   4.240081
    26  C    2.947369   2.116426   2.763982   2.822015   2.531664
    27  H    6.135367   2.460385   1.755772   1.752282   1.085005
    28  N    2.043833   3.433984   3.478084   2.889402   3.144607
    29  C    2.798823   2.723308   4.036854   4.292677   3.888786
    30  O    2.055662   3.910695   5.076175   5.120828   4.901406
    31  H    4.328913   3.437833   5.238587   5.838015   5.196437
    32  H    5.657288   2.455367   3.748211   3.131202   2.758496
    33  Cl   2.287253   6.595729   6.211742   5.513587   6.079629
    34  H    4.540915   8.874772   9.817611   9.413061   9.558486
    35  H    3.311403   8.109585   8.627294   7.884209   8.277530
    36  O    4.183692   7.796067   8.769995   7.761811   8.124062
    37  H    4.486524   7.572739   8.576941   7.453326   7.838237
    38  H    2.965290   2.233757   3.633781   3.388812   3.112229
    39  H    2.542188   3.920274   3.279367   2.704577   3.145839
    40  H    2.542363   3.600374   3.734720   2.693764   3.127945
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171414   0.000000
    23  C    1.512723   1.087088   0.000000
    24  H    2.173423   1.761485   1.090697   0.000000
    25  O    2.945701   4.459198   3.701243   3.348980   0.000000
    26  C    1.543693   2.847221   2.526743   2.765897   2.357165
    27  H    2.157735   3.093904   2.747841   3.756256   4.890134
    28  N    2.563121   2.817806   3.050493   3.328108   3.595230
    29  C    2.627500   3.793796   3.314623   3.045592   1.304109
    30  O    3.680023   4.379309   4.111746   3.686878   2.216928
    31  H    3.869937   5.208042   4.472782   3.948118   0.960034
    32  H    2.144084   1.745191   1.084782   1.749465   4.406945
    33  Cl   5.757027   5.544952   6.077086   6.196416   6.114626
    34  H    8.454984   8.228876   8.401981   7.785294   7.093118
    35  H    7.424794   6.825393   7.280628   6.900985   6.956731
    36  O    7.115081   5.927012   6.437051   5.878097   7.016119
    37  H    6.862894   5.444147   6.014914   5.477974   7.070771
    38  H    1.731636   2.352571   1.948888   1.771623   2.269236
    39  H    3.036450   3.409535   3.723548   4.187681   4.276764
    40  H    2.594695   2.057877   2.595557   2.944236   4.150662
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.474894   0.000000
    28  N    1.468286   4.140856   0.000000
    29  C    1.485843   4.723636   2.402844   0.000000
    30  O    2.379761   5.788103   2.642609   1.225503   0.000000
    31  H    3.190835   5.835840   4.269112   1.866562   2.294843
    32  H    3.468364   2.549209   4.075359   4.246617   5.119516
    33  Cl   4.511322   7.092736   3.198341   4.838081   4.262414
    34  H    7.158123  10.478018   6.547309   6.282397   5.060816
    35  H    6.199410   9.201187   5.166491   5.828603   4.755215
    36  O    6.328547   8.828579   5.452457   6.016970   5.159064
    37  H    6.269947   8.453869   5.419063   6.097960   5.396683
    38  H    1.195767   3.849285   1.913370   1.457941   2.175399
    39  H    2.066944   4.189569   1.009295   3.150749   3.409243
    40  H    2.044135   3.979143   1.008843   3.028114   3.265916
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.173954   0.000000
    33  Cl   6.465936   7.100332   0.000000
    34  H    6.711081   9.418365   5.287078   0.000000
    35  H    6.911603   8.308954   3.345668   2.501757   0.000000
    36  O    7.010437   7.291071   4.934153   3.933113   2.692529
    37  H    7.147919   6.782455   5.281986   4.857974   3.523927
    38  H    2.966294   2.970457   4.849426   6.785776   5.922100
    39  H    4.985946   4.653651   2.955507   7.061677   5.529944
    40  H    4.836857   3.582727   3.526588   6.843409   5.270057
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960443   0.000000
    38  H    5.607991   5.469613   0.000000
    39  H    6.108290   6.104154   2.824578   0.000000
    40  H    5.126232   4.930482   2.054604   1.612539   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.19D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.748862    0.183156   -0.079309
      2          6           0        3.944747   -0.720337   -0.447051
      3          6           0        5.210142   -0.385697    0.335245
      4          1           0        5.443876    0.673054    0.271126
      5          1           0        6.046717   -0.936870   -0.082455
      6          1           0        5.120573   -0.652663    1.381135
      7          6           0        3.609468   -2.206603   -0.364676
      8          1           0        2.722092   -2.468839   -0.934634
      9          1           0        3.454344   -2.520137    0.663651
     10          1           0        4.430386   -2.790780   -0.766600
     11          6           0        2.046691   -0.147787    1.221932
     12          8           0        0.845248   -0.163799    1.336181
     13          7           0        1.729959    0.222999   -1.144164
     14          1           0        2.034229    0.859046   -1.864740
     15          1           0        1.648114   -0.683220   -1.583124
     16         29           0       -0.121582    0.728944   -0.501872
     17          1           0       -4.541521   -1.489451    0.032338
     18          1           0       -5.504698    0.770369   -0.168161
     19          1           0       -4.675175    1.270638    1.300927
     20          6           0       -5.099649    0.419220    0.775749
     21          6           0       -4.056333   -0.676593    0.564061
     22          1           0       -3.066445   -0.401723    2.477072
     23          6           0       -3.519915   -1.190319    1.881891
     24          1           0       -2.777782   -1.977878    1.745472
     25          8           0       -2.740561   -2.185328   -1.596869
     26          6           0       -2.919080   -0.187771   -0.358272
     27          1           0       -5.922682    0.042266    1.373879
     28          7           0       -2.044960    0.864007    0.176088
     29          6           0       -2.089769   -1.166308   -1.108232
     30          8           0       -0.883783   -1.019293   -1.268985
     31          1           0       -2.139374   -2.765036   -2.070344
     32          1           0       -4.324890   -1.610856    2.475114
     33         17           0        0.300706    2.972133   -0.355926
     34          1           0        4.143209   -0.478169   -1.488964
     35          1           0        3.109090    1.200001    0.051534
     36          8           0        2.855134   -0.367987    2.225616
     37          1           0        2.348502   -0.531447    3.025026
     38          1           0       -2.376793   -1.015375    0.313186
     39          1           0       -2.388814    1.785884   -0.048818
     40          1           0       -2.023349    0.811995    1.183358
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5279609      0.1877851      0.1716182
 Leave Link  202 at Tue Aug  3 11:33:22 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2160.3851367876 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.48%
 GePol: Cavity surface area                          =    371.426 Ang**2
 GePol: Cavity volume                                =    400.792 Ang**3
 Leave Link  301 at Tue Aug  3 11:33:22 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.11D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 11:33:23 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 11:33:23 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999509    0.030979    0.004490   -0.001642 Ang=   3.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.64567309327    
 Leave Link  401 at Tue Aug  3 11:33:29 2021, MaxMem=  4294967296 cpu:        94.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    500.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   1919    498.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2759.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.13D-12 for   1976   1947.
 E= -2904.89031067821    
 DIIS: error= 6.06D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.89031067821     IErMin= 1 ErrMin= 6.06D-03
 ErrMax= 6.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-01 BMatP= 2.61D-01
 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.67D-03 MaxDP=1.76D+00              OVMax= 9.88D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.65D-03    CP:  1.02D+00
 E= -2904.98855307374     Delta-E=       -0.098242395530 Rises=F Damp=F
 DIIS: error= 1.64D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.98855307374     IErMin= 2 ErrMin= 1.64D-03
 ErrMax= 1.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-03 BMatP= 2.61D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
 Coeff-Com: -0.372D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.366D-01 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.92D-04 MaxDP=1.54D-01 DE=-9.82D-02 OVMax= 3.01D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.98D-04    CP:  1.02D+00  1.06D+00
 E= -2904.99075695688     Delta-E=       -0.002203883149 Rises=F Damp=F
 DIIS: error= 1.43D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2904.99075695688     IErMin= 3 ErrMin= 1.43D-03
 ErrMax= 1.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-03 BMatP= 9.61D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02
 Coeff-Com: -0.517D-01 0.512D+00 0.540D+00
 Coeff-En:   0.000D+00 0.376D-01 0.962D+00
 Coeff:     -0.510D-01 0.505D+00 0.546D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=1.02D-01 DE=-2.20D-03 OVMax= 9.44D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.30D-04    CP:  1.02D+00  1.08D+00  8.45D-01
 E= -2904.99237766362     Delta-E=       -0.001620706732 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2904.99237766362     IErMin= 4 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 7.94D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com: -0.107D-01 0.549D-01 0.151D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-01 0.548D-01 0.151D+00 0.805D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.56D-05 MaxDP=1.58D-02 DE=-1.62D-03 OVMax= 3.32D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.70D-05    CP:  1.02D+00  1.08D+00  8.66D-01  1.11D+00
 E= -2904.99243176499     Delta-E=       -0.000054101374 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2904.99243176499     IErMin= 5 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-05 BMatP= 2.54D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.123D-02-0.396D-01 0.406D-02 0.426D+00 0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.123D-02-0.395D-01 0.406D-02 0.425D+00 0.609D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=6.28D-03 DE=-5.41D-05 OVMax= 1.02D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.17D-05    CP:  1.02D+00  1.09D+00  8.72D-01  1.15D+00  9.02D-01
 E= -2904.99245580497     Delta-E=       -0.000024039976 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2904.99245580497     IErMin= 6 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-06 BMatP= 9.53D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.104D-02-0.182D-01-0.981D-02 0.111D+00 0.223D+00 0.693D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.103D-02-0.181D-01-0.979D-02 0.111D+00 0.223D+00 0.693D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.44D-03 DE=-2.40D-05 OVMax= 9.43D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.11D-06    CP:  1.02D+00  1.09D+00  8.71D-01  1.17D+00  9.67D-01
                    CP:  1.07D+00
 E= -2904.99246296272     Delta-E=       -0.000007157758 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2904.99246296272     IErMin= 7 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 9.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.201D-03 0.363D-02-0.829D-02-0.873D-01-0.984D-01 0.357D+00
 Coeff-Com:  0.833D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.201D-03 0.362D-02-0.828D-02-0.871D-01-0.983D-01 0.356D+00
 Coeff:      0.834D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.08D-06 MaxDP=1.66D-03 DE=-7.16D-06 OVMax= 1.28D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.14D-06    CP:  1.02D+00  1.09D+00  8.69D-01  1.18D+00  1.03D+00
                    CP:  1.16D+00  1.39D+00
 E= -2904.99247129446     Delta-E=       -0.000008331739 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2904.99247129446     IErMin= 8 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 6.28D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com: -0.664D-03 0.156D-01 0.326D-02-0.125D+00-0.214D+00-0.309D+00
 Coeff-Com:  0.335D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.663D-03 0.156D-01 0.325D-02-0.125D+00-0.214D+00-0.309D+00
 Coeff:      0.335D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.32D-03 DE=-8.33D-06 OVMax= 2.28D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.88D-06    CP:  1.02D+00  1.09D+00  8.69D-01  1.18D+00  1.07D+00
                    CP:  1.26D+00  2.00D+00  2.34D+00
 E= -2904.99248302148     Delta-E=       -0.000011727019 Rises=F Damp=F
 DIIS: error= 9.11D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2904.99248302148     IErMin= 9 ErrMin= 9.11D-05
 ErrMax= 9.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 4.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.780D-03 0.707D-02 0.141D-01 0.134D-01-0.290D-01-0.620D+00
 Coeff-Com: -0.798D+00 0.857D+00 0.156D+01
 Coeff:     -0.780D-03 0.707D-02 0.141D-01 0.134D-01-0.290D-01-0.620D+00
 Coeff:     -0.798D+00 0.857D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.92D-03 DE=-1.17D-05 OVMax= 4.02D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.02D+00  1.09D+00  8.72D-01  1.17D+00  1.13D+00
                    CP:  1.34D+00  2.93D+00  3.00D+00  2.34D+00
 E= -2904.99249603185     Delta-E=       -0.000013010363 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2904.99249603185     IErMin=10 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 2.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-03-0.641D-02 0.354D-02 0.638D-01 0.107D+00-0.317D-01
 Coeff-Com: -0.401D+00-0.490D+00 0.552D+00 0.120D+01
 Coeff:      0.131D-03-0.641D-02 0.354D-02 0.638D-01 0.107D+00-0.317D-01
 Coeff:     -0.401D+00-0.490D+00 0.552D+00 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.97D-03 DE=-1.30D-05 OVMax= 2.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.50D-06    CP:  1.02D+00  1.09D+00  8.76D-01  1.17D+00  1.13D+00
                    CP:  1.30D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2904.99249932630     Delta-E=       -0.000003294458 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2904.99249932630     IErMin=11 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 7.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-03-0.404D-02-0.635D-03 0.241D-01 0.500D-01 0.901D-01
 Coeff-Com: -0.186D-01-0.342D+00-0.577D-01 0.475D+00 0.784D+00
 Coeff:      0.199D-03-0.404D-02-0.635D-03 0.241D-01 0.500D-01 0.901D-01
 Coeff:     -0.186D-01-0.342D+00-0.577D-01 0.475D+00 0.784D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=2.27D-04 DE=-3.29D-06 OVMax= 4.81D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.02D+00  1.09D+00  8.76D-01  1.17D+00  1.13D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.22D+00
 E= -2904.99249953938     Delta-E=       -0.000000213073 Rises=F Damp=F
 DIIS: error= 8.26D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2904.99249953938     IErMin=12 ErrMin= 8.26D-06
 ErrMax= 8.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-04-0.139D-04-0.687D-03-0.485D-02-0.467D-02 0.300D-01
 Coeff-Com:  0.769D-01-0.178D-01-0.121D+00-0.818D-01 0.254D+00 0.870D+00
 Coeff:      0.326D-04-0.139D-04-0.687D-03-0.485D-02-0.467D-02 0.300D-01
 Coeff:      0.769D-01-0.178D-01-0.121D+00-0.818D-01 0.254D+00 0.870D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.56D-04 DE=-2.13D-07 OVMax= 1.76D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.47D-07    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.27D+00  1.23D+00
 E= -2904.99249958733     Delta-E=       -0.000000047959 Rises=F Damp=F
 DIIS: error= 7.60D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2904.99249958733     IErMin=13 ErrMin= 7.60D-06
 ErrMax= 7.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 3.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-04 0.103D-02-0.655D-04-0.825D-02-0.144D-01-0.157D-01
 Coeff-Com:  0.398D-01 0.701D-01-0.218D-01-0.152D+00-0.904D-01 0.386D+00
 Coeff-Com:  0.806D+00
 Coeff:     -0.386D-04 0.103D-02-0.655D-04-0.825D-02-0.144D-01-0.157D-01
 Coeff:      0.398D-01 0.701D-01-0.218D-01-0.152D+00-0.904D-01 0.386D+00
 Coeff:      0.806D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.71D-07 MaxDP=1.49D-04 DE=-4.80D-08 OVMax= 1.08D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.33D+00  1.35D+00  1.35D+00
 E= -2904.99249961671     Delta-E=       -0.000000029373 Rises=F Damp=F
 DIIS: error= 6.90D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2904.99249961671     IErMin=14 ErrMin= 6.90D-06
 ErrMax= 6.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 2.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04-0.797D-04 0.350D-03 0.366D-02 0.409D-02-0.165D-01
 Coeff-Com: -0.426D-01-0.112D-02 0.748D-01 0.510D-01-0.141D+00-0.490D+00
 Coeff-Com: -0.692D-01 0.163D+01
 Coeff:     -0.142D-04-0.797D-04 0.350D-03 0.366D-02 0.409D-02-0.165D-01
 Coeff:     -0.426D-01-0.112D-02 0.748D-01 0.510D-01-0.141D+00-0.490D+00
 Coeff:     -0.692D-01 0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.24D-07 MaxDP=2.44D-04 DE=-2.94D-08 OVMax= 1.69D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.38D+00  1.49D+00  1.97D+00  2.16D+00
 E= -2904.99249965966     Delta-E=       -0.000000042952 Rises=F Damp=F
 DIIS: error= 5.40D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2904.99249965966     IErMin=15 ErrMin= 5.40D-06
 ErrMax= 5.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-04-0.110D-02-0.563D-05 0.882D-02 0.141D-01 0.193D-01
 Coeff-Com: -0.519D-01-0.606D-01 0.156D-01 0.171D+00 0.838D-01-0.465D+00
 Coeff-Com: -0.911D+00 0.214D+00 0.196D+01
 Coeff:      0.406D-04-0.110D-02-0.563D-05 0.882D-02 0.141D-01 0.193D-01
 Coeff:     -0.519D-01-0.606D-01 0.156D-01 0.171D+00 0.838D-01-0.465D+00
 Coeff:     -0.911D+00 0.214D+00 0.196D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=2.50D-04 DE=-4.30D-08 OVMax= 2.83D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.56D-07    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.40D+00  1.65D+00  2.65D+00  3.00D+00  2.57D+00
 E= -2904.99249970760     Delta-E=       -0.000000047937 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2904.99249970760     IErMin=16 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 8.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-05-0.266D-04-0.129D-03-0.914D-03-0.112D-02 0.846D-02
 Coeff-Com:  0.158D-01-0.357D-02-0.330D-01-0.589D-02 0.627D-01 0.138D+00
 Coeff-Com: -0.748D-01-0.686D+00 0.180D+00 0.140D+01
 Coeff:      0.717D-05-0.266D-04-0.129D-03-0.914D-03-0.112D-02 0.846D-02
 Coeff:      0.158D-01-0.357D-02-0.330D-01-0.589D-02 0.627D-01 0.138D+00
 Coeff:     -0.748D-01-0.686D+00 0.180D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.96D-07 MaxDP=1.94D-04 DE=-4.79D-08 OVMax= 1.85D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.68D-07    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.40D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -2904.99249972117     Delta-E=       -0.000000013569 Rises=F Damp=F
 DIIS: error= 6.79D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2904.99249972117     IErMin=17 ErrMin= 6.79D-07
 ErrMax= 6.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 2.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-05 0.264D-03-0.285D-04-0.252D-02-0.385D-02-0.152D-02
 Coeff-Com:  0.170D-01 0.141D-01-0.148D-01-0.438D-01-0.560D-03 0.172D+00
 Coeff-Com:  0.228D+00-0.286D+00-0.503D+00 0.500D+00 0.924D+00
 Coeff:     -0.717D-05 0.264D-03-0.285D-04-0.252D-02-0.385D-02-0.152D-02
 Coeff:      0.170D-01 0.141D-01-0.148D-01-0.438D-01-0.560D-03 0.172D+00
 Coeff:      0.228D+00-0.286D+00-0.503D+00 0.500D+00 0.924D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=6.06D-05 DE=-1.36D-08 OVMax= 5.46D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.40D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.49D+00
 E= -2904.99249972248     Delta-E=       -0.000000001317 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2904.99249972248     IErMin=18 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 5.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-05 0.524D-04 0.121D-04-0.401D-03-0.609D-03-0.352D-03
 Coeff-Com: -0.145D-02 0.523D-02 0.664D-03-0.667D-02-0.993D-02 0.174D-01
 Coeff-Com:  0.677D-01 0.517D-01-0.142D+00-0.154D+00 0.181D+00 0.991D+00
 Coeff:     -0.215D-05 0.524D-04 0.121D-04-0.401D-03-0.609D-03-0.352D-03
 Coeff:     -0.145D-02 0.523D-02 0.664D-03-0.667D-02-0.993D-02 0.174D-01
 Coeff:      0.677D-01 0.517D-01-0.142D+00-0.154D+00 0.181D+00 0.991D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=3.25D-05 DE=-1.32D-09 OVMax= 1.12D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.40D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.60D+00  1.24D+00
 E= -2904.99249972249     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 8.92D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2904.99249972249     IErMin=19 ErrMin= 8.92D-08
 ErrMax= 8.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-07-0.134D-04 0.776D-05 0.169D-03 0.254D-03 0.178D-03
 Coeff-Com: -0.267D-02 0.296D-03 0.176D-02 0.313D-02-0.350D-02-0.176D-01
 Coeff-Com: -0.817D-02 0.571D-01 0.237D-01-0.120D+00-0.862D-01 0.277D+00
 Coeff-Com:  0.874D+00
 Coeff:      0.616D-07-0.134D-04 0.776D-05 0.169D-03 0.254D-03 0.178D-03
 Coeff:     -0.267D-02 0.296D-03 0.176D-02 0.313D-02-0.350D-02-0.176D-01
 Coeff:     -0.817D-02 0.571D-01 0.237D-01-0.120D+00-0.862D-01 0.277D+00
 Coeff:      0.874D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=8.67D-06 DE=-1.27D-11 OVMax= 2.38D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.02D+00  1.09D+00  8.75D-01  1.17D+00  1.13D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.39D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.65D+00  1.31D+00  1.23D+00
 E= -2904.99249972261     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.99249972261     IErMin=19 ErrMin= 8.92D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-12 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-06-0.929D-05 0.323D-06 0.897D-04 0.132D-03-0.813D-04
 Coeff-Com: -0.149D-03-0.835D-03 0.547D-03 0.154D-02 0.350D-03-0.743D-02
 Coeff-Com: -0.120D-01 0.609D-02 0.237D-01 0.712D-03-0.358D-01-0.908D-01
 Coeff-Com:  0.160D+00 0.954D+00
 Coeff:      0.254D-06-0.929D-05 0.323D-06 0.897D-04 0.132D-03-0.813D-04
 Coeff:     -0.149D-03-0.835D-03 0.547D-03 0.154D-02 0.350D-03-0.743D-02
 Coeff:     -0.120D-01 0.609D-02 0.237D-01 0.712D-03-0.358D-01-0.908D-01
 Coeff:      0.160D+00 0.954D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=3.10D-06 DE=-1.12D-10 OVMax= 1.61D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2904.99249972253     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 8.29D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2904.99249972261     IErMin=20 ErrMin= 8.29D-08
 ErrMax= 8.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 5.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-05-0.286D-05-0.703D-04-0.117D-03-0.486D-04 0.667D-03
 Coeff-Com:  0.351D-03-0.581D-03-0.146D-02 0.364D-03 0.699D-02 0.747D-02
 Coeff-Com: -0.139D-01-0.163D-01 0.239D-01 0.372D-01-0.241D-01-0.282D+00
 Coeff-Com: -0.399D+00 0.166D+01
 Coeff:      0.652D-05-0.286D-05-0.703D-04-0.117D-03-0.486D-04 0.667D-03
 Coeff:      0.351D-03-0.581D-03-0.146D-02 0.364D-03 0.699D-02 0.747D-02
 Coeff:     -0.139D-01-0.163D-01 0.239D-01 0.372D-01-0.241D-01-0.282D+00
 Coeff:     -0.399D+00 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=3.51D-06 DE= 7.19D-11 OVMax= 2.44D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00
 E= -2904.99249972256     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 6.65D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2904.99249972261     IErMin=20 ErrMin= 6.65D-08
 ErrMax= 6.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 3.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-07-0.120D-04-0.102D-04 0.146D-03-0.285D-03 0.291D-03
 Coeff-Com: -0.992D-04-0.332D-03-0.217D-03 0.366D-02 0.685D-02-0.213D-03
 Coeff-Com: -0.134D-01-0.108D-01 0.204D-01 0.904D-01-0.802D-01-0.770D+00
 Coeff-Com: -0.171D+00 0.192D+01
 Coeff:     -0.573D-07-0.120D-04-0.102D-04 0.146D-03-0.285D-03 0.291D-03
 Coeff:     -0.992D-04-0.332D-03-0.217D-03 0.366D-02 0.685D-02-0.213D-03
 Coeff:     -0.134D-01-0.108D-01 0.204D-01 0.904D-01-0.802D-01-0.770D+00
 Coeff:     -0.171D+00 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=2.52D-06 DE=-2.73D-11 OVMax= 3.88D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.50D+00
 E= -2904.99249972255     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 4.01D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2904.99249972261     IErMin=20 ErrMin= 4.01D-08
 ErrMax= 4.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-13 BMatP= 1.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-05 0.113D-05 0.763D-04-0.296D-03 0.124D-03 0.162D-03
 Coeff-Com:  0.175D-03-0.602D-03-0.169D-02 0.478D-03 0.772D-02 0.113D-02
 Coeff-Com: -0.188D-01-0.122D-01 0.551D-01 0.147D+00-0.149D-01-0.117D+01
 Coeff-Com:  0.622D+00 0.138D+01
 Coeff:     -0.587D-05 0.113D-05 0.763D-04-0.296D-03 0.124D-03 0.162D-03
 Coeff:      0.175D-03-0.602D-03-0.169D-02 0.478D-03 0.772D-02 0.113D-02
 Coeff:     -0.188D-01-0.122D-01 0.551D-01 0.147D+00-0.149D-01-0.117D+01
 Coeff:      0.622D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.02D-06 DE= 9.09D-12 OVMax= 3.63D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.34D-09    CP:  1.00D+00  1.50D+00  2.11D+00
 E= -2904.99249972256     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2904.99249972261     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 9.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.746D-06-0.245D-04 0.355D-04-0.718D-04 0.513D-04 0.186D-03
 Coeff-Com: -0.284D-04-0.187D-02-0.238D-02 0.195D-02 0.518D-02-0.506D-03
 Coeff-Com: -0.111D-01-0.198D-01 0.758D-01 0.332D+00-0.325D+00-0.638D+00
 Coeff-Com:  0.458D+00 0.113D+01
 Coeff:      0.746D-06-0.245D-04 0.355D-04-0.718D-04 0.513D-04 0.186D-03
 Coeff:     -0.284D-04-0.187D-02-0.238D-02 0.195D-02 0.518D-02-0.506D-03
 Coeff:     -0.111D-01-0.198D-01 0.758D-01 0.332D+00-0.325D+00-0.638D+00
 Coeff:      0.458D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.46D-09 MaxDP=8.36D-07 DE=-3.64D-12 OVMax= 2.01D-06

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2904.99249972     A.U. after   24 cycles
            NFock= 24  Conv=0.85D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900733693662D+03 PE=-1.119471945796D+04 EE= 3.228608127784D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 11:45:36 2021, MaxMem=  4294967296 cpu:     11570.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11336517D+03


 **** Warning!!: The largest beta MO coefficient is  0.11357969D+03

 Leave Link  801 at Tue Aug  3 11:45:37 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 11:45:39 2021, MaxMem=  4294967296 cpu:        26.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 11:45:39 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 12:00:29 2021, MaxMem=  4294967296 cpu:     14178.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.65D+02 2.61D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.71D+01 6.04D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.99D-01 1.41D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.93D-03 8.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.06D-05 6.11D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.75D-07 5.24D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.60D-09 6.19D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.86D-11 5.20D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.54D-13 5.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.77D-14 8.35D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D-15 1.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      219.79 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 13:30:07 2021, MaxMem=  4294967296 cpu:     85967.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Aug  3 13:30:26 2021, MaxMem=  4294967296 cpu:       304.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 13:30:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 13:40:33 2021, MaxMem=  4294967296 cpu:      9699.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.12766685D+00-3.34450163D+00 9.02405142D-02
 Polarizability= 2.43018534D+02-9.08904862D-01 2.15721526D+02
                -7.98716876D+00 4.84715339D+00 2.00638301D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000052446   -0.000261890    0.000107859
      2        6          -0.000018917   -0.000016213   -0.000002712
      3        6           0.000041553   -0.000005837    0.000016058
      4        1           0.000009956    0.000017674    0.000013672
      5        1          -0.000000577    0.000013028    0.000015298
      6        1          -0.000012074    0.000026992    0.000015435
      7        6           0.000027624    0.000040419    0.000013869
      8        1          -0.000017005   -0.000017689    0.000031591
      9        1          -0.000029367    0.000040918   -0.000015858
     10        1          -0.000017683    0.000019599   -0.000020421
     11        6          -0.000035490    0.000074940    0.000002932
     12        8           0.000062730   -0.000278363   -0.000271029
     13        7          -0.000263029    0.000219553   -0.000098948
     14        1          -0.000025984    0.000132391    0.000038869
     15        1           0.000201166   -0.000056623   -0.000074717
     16       29           0.000175674   -0.001233506    0.001806751
     17        1          -0.001957428   -0.000666327   -0.001008440
     18        1          -0.000979687   -0.000675735    0.000155797
     19        1           0.000365343    0.000097815   -0.000050329
     20        6           0.001457183   -0.000066368   -0.000159289
     21        6           0.043333312    0.018676274    0.016100671
     22        1           0.000612846   -0.000321119   -0.000644887
     23        6           0.002467436   -0.004803799   -0.012077937
     24        1           0.001484093   -0.000620355   -0.000839317
     25        8           0.002058253   -0.005819166    0.001320889
     26        6          -0.066689882   -0.063164613   -0.054092302
     27        1          -0.000525881   -0.000122490   -0.000384550
     28        7           0.009037100    0.016957218    0.009805784
     29        6           0.021344249    0.026352680    0.027879079
     30        8          -0.009395779    0.004100267    0.006173734
     31        1          -0.000554632   -0.001051935   -0.002597283
     32        1          -0.000009525    0.000475184   -0.000117696
     33       17          -0.000025355   -0.000207111   -0.000077593
     34        1           0.000013969    0.000006892   -0.000043424
     35        1          -0.000092289   -0.000080392   -0.000035071
     36        8           0.000055970    0.000005993   -0.000052020
     37        1          -0.000000116    0.000062272    0.000028938
     38        1          -0.001876476    0.007696680    0.008048147
     39        1           0.000276782    0.000363467    0.001725455
     40        1          -0.000550510    0.004089273   -0.000637002
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.066689882 RMS     0.011823493
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 13:40:33 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.028654926 RMS     0.004447260
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44473D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.75D-02 DEPred=-3.90D-02 R= 9.62D-01
 TightC=F SS=  1.41D+00  RLast= 8.29D-01 DXNew= 5.0454D-01 2.4860D+00
 Trust test= 9.62D-01 RLast= 8.29D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00036   0.00109   0.00196   0.00229   0.00270
     Eigenvalues ---    0.00282   0.00337   0.00350   0.00456   0.00714
     Eigenvalues ---    0.00890   0.00982   0.01138   0.01402   0.01750
     Eigenvalues ---    0.01948   0.02109   0.02398   0.03281   0.03430
     Eigenvalues ---    0.03581   0.03763   0.03970   0.04039   0.04173
     Eigenvalues ---    0.04253   0.04449   0.04472   0.04546   0.04589
     Eigenvalues ---    0.04637   0.04671   0.04770   0.04772   0.04808
     Eigenvalues ---    0.04865   0.04903   0.04938   0.05002   0.05066
     Eigenvalues ---    0.05183   0.05324   0.05415   0.05758   0.05934
     Eigenvalues ---    0.06254   0.07442   0.07959   0.08439   0.09476
     Eigenvalues ---    0.10316   0.11950   0.12646   0.12770   0.12835
     Eigenvalues ---    0.12972   0.13129   0.13559   0.14182   0.14596
     Eigenvalues ---    0.15019   0.15234   0.15610   0.15669   0.15770
     Eigenvalues ---    0.16067   0.16459   0.17380   0.18638   0.19069
     Eigenvalues ---    0.19112   0.19934   0.20544   0.20988   0.21733
     Eigenvalues ---    0.25314   0.25454   0.26554   0.27330   0.30325
     Eigenvalues ---    0.30591   0.30876   0.31650   0.33249   0.34047
     Eigenvalues ---    0.34342   0.34431   0.34861   0.35001   0.35003
     Eigenvalues ---    0.35159   0.35194   0.35297   0.35380   0.35475
     Eigenvalues ---    0.35495   0.35771   0.35984   0.36161   0.36178
     Eigenvalues ---    0.36351   0.38573   0.39308   0.46816   0.46923
     Eigenvalues ---    0.47375   0.47678   0.48676   0.51381   0.54990
     Eigenvalues ---    0.55380   0.75499   0.77800   0.89084
 RFO step:  Lambda=-3.15603551D-02 EMin= 3.62536509D-04
 Quartic linear search produced a step of  1.14586.
 Iteration  1 RMS(Cart)=  0.12163923 RMS(Int)=  0.03399642
 Iteration  2 RMS(Cart)=  0.09863306 RMS(Int)=  0.00986986
 Iteration  3 RMS(Cart)=  0.00646511 RMS(Int)=  0.00949438
 Iteration  4 RMS(Cart)=  0.00007320 RMS(Int)=  0.00949436
 Iteration  5 RMS(Cart)=  0.00000287 RMS(Int)=  0.00949436
 Iteration  6 RMS(Cart)=  0.00000009 RMS(Int)=  0.00949436
 ITry= 1 IFail=0 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91635  -0.00008   0.00032  -0.00096  -0.00064   2.91572
    R2        2.86329   0.00030   0.00047   0.00054   0.00102   2.86431
    R3        2.78609   0.00011   0.00050  -0.00107  -0.00057   2.78552
    R4        2.05352  -0.00004   0.00010  -0.00017  -0.00007   2.05344
    R5        2.88157  -0.00006   0.00019  -0.00043  -0.00024   2.88132
    R6        2.88342  -0.00010   0.00037  -0.00095  -0.00058   2.88283
    R7        2.05591  -0.00004   0.00003  -0.00007  -0.00004   2.05587
    R8        2.05250   0.00002  -0.00005   0.00006   0.00002   2.05252
    R9        2.05113   0.00000   0.00001  -0.00003  -0.00002   2.05112
   R10        2.04683  -0.00003  -0.00004   0.00000  -0.00004   2.04679
   R11        2.05369   0.00000  -0.00006   0.00001  -0.00005   2.05363
   R12        2.05261   0.00000   0.00002  -0.00006  -0.00004   2.05258
   R13        2.04991  -0.00001  -0.00001  -0.00006  -0.00007   2.04984
   R14        2.28084   0.00010  -0.00009   0.00123   0.00114   2.28198
   R15        2.47074  -0.00004  -0.00008  -0.00109  -0.00117   2.46957
   R16        1.90513   0.00013  -0.00017   0.00067   0.00050   1.90563
   R17        1.90911   0.00003  -0.00005   0.00033   0.00028   1.90938
   R18        3.82488  -0.00005   0.00030  -0.00358  -0.00325   3.82163
   R19        3.86228   0.00190   0.01985  -0.00898   0.00809   3.87037
   R20        3.88464  -0.00278  -0.02143   0.03425   0.00186   3.88650
   R21        4.32228  -0.00019  -0.00131   0.00615   0.00484   4.32712
   R22        2.05179  -0.00097   0.00082   0.00042   0.00123   2.05302
   R23        2.05132  -0.00052  -0.00053   0.00032  -0.00022   2.05110
   R24        2.05355  -0.00005   0.00018   0.00148   0.00166   2.05521
   R25        2.88710  -0.00024   0.00846  -0.00139   0.00707   2.89416
   R26        2.05036  -0.00014   0.00051  -0.00058  -0.00007   2.05030
   R27        2.85863   0.01191  -0.02772   0.01741  -0.01031   2.84832
   R28        2.91716   0.02865   0.01100  -0.04207  -0.03107   2.88609
   R29        2.05430  -0.00009  -0.00056   0.00043  -0.00013   2.05416
   R30        2.06112  -0.00073   0.00971  -0.01802  -0.00831   2.05281
   R31        2.04994  -0.00015   0.00060   0.00027   0.00087   2.05081
   R32        2.46441   0.00536   0.01414  -0.01998  -0.00584   2.45856
   R33        1.81420  -0.00050  -0.00239   0.00276   0.00038   1.81458
   R34        2.77466   0.00562  -0.01001  -0.00950  -0.00949   2.76517
   R35        2.80784  -0.00236  -0.05022  -0.00890  -0.04862   2.75922
   R36        2.25967  -0.00876  -0.04377  -0.08201  -0.12578   2.13389
   R37        1.90729   0.00067   0.00411  -0.00134   0.00277   1.91006
   R38        1.90644   0.00009  -0.00139  -0.00091  -0.00230   1.90414
   R39        2.31586   0.00895   0.02200  -0.02199  -0.00147   2.31439
   R40        1.81497  -0.00005   0.00006  -0.00011  -0.00005   1.81492
    A1        2.02181  -0.00014  -0.00130   0.00183   0.00054   2.02235
    A2        1.95978  -0.00008  -0.00069   0.00203   0.00134   1.96112
    A3        1.89614  -0.00003   0.00095  -0.00253  -0.00158   1.89456
    A4        1.88169   0.00039   0.00092  -0.00257  -0.00165   1.88005
    A5        1.82823  -0.00002  -0.00035   0.00192   0.00157   1.82980
    A6        1.86583  -0.00013   0.00063  -0.00090  -0.00026   1.86556
    A7        1.97395  -0.00010   0.00121  -0.00190  -0.00069   1.97326
    A8        1.96830   0.00009  -0.00073   0.00114   0.00042   1.96872
    A9        1.81239   0.00000  -0.00002  -0.00014  -0.00016   1.81223
   A10        1.94810   0.00003  -0.00072   0.00106   0.00034   1.94844
   A11        1.86617  -0.00002   0.00022  -0.00064  -0.00042   1.86575
   A12        1.88452   0.00000   0.00010   0.00038   0.00048   1.88500
   A13        1.94144  -0.00005   0.00049  -0.00073  -0.00025   1.94120
   A14        1.90787  -0.00001  -0.00024   0.00016  -0.00008   1.90779
   A15        1.95269   0.00005  -0.00017   0.00050   0.00033   1.95301
   A16        1.88222   0.00001   0.00006  -0.00029  -0.00023   1.88199
   A17        1.89132   0.00000   0.00004  -0.00003   0.00000   1.89132
   A18        1.88617   0.00001  -0.00018   0.00040   0.00022   1.88639
   A19        1.96725   0.00005   0.00019   0.00009   0.00028   1.96753
   A20        1.94299  -0.00008   0.00002  -0.00081  -0.00079   1.94220
   A21        1.91587  -0.00004   0.00027  -0.00046  -0.00019   1.91569
   A22        1.88625   0.00004  -0.00054   0.00076   0.00021   1.88646
   A23        1.86885   0.00000  -0.00001   0.00038   0.00037   1.86922
   A24        1.87906   0.00003   0.00006   0.00010   0.00016   1.87922
   A25        2.14777   0.00047   0.00056  -0.00075  -0.00019   2.14758
   A26        1.99271  -0.00018   0.00023   0.00086   0.00109   1.99379
   A27        2.14195  -0.00029  -0.00080  -0.00006  -0.00086   2.14109
   A28        1.90150  -0.00004   0.00073   0.00371   0.00372   1.90522
   A29        1.92364  -0.00002   0.00070  -0.00049   0.00054   1.92419
   A30        1.99298   0.00020   0.00121  -0.00662  -0.00521   1.98777
   A31        1.85441   0.00002  -0.00073  -0.00014  -0.00053   1.85388
   A32        1.92324  -0.00009   0.00356  -0.00415  -0.00068   1.92256
   A33        1.86293  -0.00008  -0.00569   0.00811   0.00239   1.86532
   A34        1.57897   0.00008  -0.00097   0.00253   0.00377   1.58275
   A35        1.66746   0.00036   0.00915  -0.00815  -0.00197   1.66549
   A36        1.40104   0.00082   0.00426   0.01476   0.01109   1.41213
   A37        1.65868  -0.00104  -0.00788  -0.00950  -0.00887   1.64981
   A38        2.75536  -0.00281  -0.01603  -0.04638  -0.05768   2.69768
   A39        1.88866   0.00032   0.00085  -0.00159  -0.00076   1.88791
   A40        1.94588  -0.00151   0.00206   0.00065   0.00268   1.94857
   A41        1.88462   0.00096  -0.00167   0.00042  -0.00128   1.88334
   A42        1.94141   0.00082  -0.01370   0.01352  -0.00017   1.94123
   A43        1.87767  -0.00022   0.00369  -0.00587  -0.00215   1.87553
   A44        1.92325  -0.00031   0.00905  -0.00761   0.00144   1.92469
   A45        1.87514   0.00323  -0.01065   0.00120  -0.00950   1.86564
   A46        1.90800  -0.00222   0.02383  -0.01164   0.01229   1.92029
   A47        1.84801  -0.00300   0.01015  -0.00427   0.00607   1.85407
   A48        1.94446  -0.00627  -0.00669   0.00361  -0.00306   1.94141
   A49        1.93773  -0.00464   0.00771   0.00928   0.01674   1.95447
   A50        1.94637   0.01275  -0.02249   0.00096  -0.02145   1.92492
   A51        1.95900   0.00071  -0.00212  -0.00486  -0.00702   1.95198
   A52        1.95793   0.00115  -0.00041  -0.00542  -0.00585   1.95208
   A53        1.92295  -0.00069   0.01237  -0.01361  -0.00125   1.92170
   A54        1.88436  -0.00013  -0.00128   0.00421   0.00289   1.88725
   A55        1.86645  -0.00055   0.00097   0.00103   0.00197   1.86842
   A56        1.86857  -0.00062  -0.01003   0.02040   0.01039   1.87895
   A57        1.92211  -0.00084  -0.01330   0.01071  -0.00259   1.91951
   A58        2.03529   0.00600   0.03456   0.08786   0.03631   2.07161
   A59        2.09927   0.01349   0.14705   0.07557   0.15530   2.25457
   A60        1.34840   0.01555   0.24811   0.04302   0.26541   1.61381
   A61        1.89987  -0.00281   0.02561   0.05758   0.04232   1.94219
   A62        1.59223   0.00218   0.05866   0.01357   0.06628   1.65851
   A63        1.13128   0.00536  -0.04985   0.22964   0.16120   1.29248
   A64        1.97381   0.00158  -0.01577  -0.03363  -0.03264   1.94117
   A65        1.88289  -0.00355  -0.01702  -0.01464  -0.02800   1.85489
   A66        1.88349   0.00202   0.03741   0.01985   0.04380   1.92730
   A67        1.95020   0.00135   0.01811   0.01926   0.02450   1.97470
   A68        1.91685  -0.00141  -0.01950   0.00737  -0.01025   1.90660
   A69        1.85134  -0.00007  -0.00167   0.00403   0.00572   1.85706
   A70        2.00997  -0.00029   0.00766   0.00976   0.00684   2.01681
   A71        2.13610  -0.00222  -0.00622   0.01627  -0.00006   2.13604
   A72        2.13703   0.00255  -0.00110  -0.02502  -0.00969   2.12734
   A73        2.00198  -0.00145  -0.00237  -0.00390  -0.01129   1.99069
   A74        1.91925  -0.00004  -0.00022  -0.00053  -0.00076   1.91849
   A75        2.98001   0.00091   0.00329   0.01730   0.01486   2.99487
   A76        3.04782  -0.00023  -0.01108   0.00806  -0.00314   3.04468
    D1       -1.35274   0.00007   0.00479  -0.00647  -0.00167  -1.35441
    D2        0.87851   0.00010   0.00421  -0.00564  -0.00143   0.87708
    D3        2.91402   0.00014   0.00397  -0.00472  -0.00075   2.91327
    D4        2.75820  -0.00029   0.00519  -0.00619  -0.00100   2.75719
    D5       -1.29374  -0.00025   0.00461  -0.00537  -0.00076  -1.29451
    D6        0.74177  -0.00021   0.00436  -0.00444  -0.00008   0.74169
    D7        0.69822  -0.00006   0.00421  -0.00467  -0.00046   0.69775
    D8        2.92946  -0.00002   0.00363  -0.00385  -0.00022   2.92924
    D9       -1.31821   0.00001   0.00338  -0.00292   0.00046  -1.31775
   D10       -2.38473   0.00001  -0.00454   0.00670   0.00217  -2.38256
   D11        0.79785   0.00001  -0.00422   0.00525   0.00102   0.79888
   D12       -0.17266   0.00012  -0.00567   0.00867   0.00300  -0.16966
   D13        3.00992   0.00012  -0.00536   0.00722   0.00186   3.01178
   D14        1.81011   0.00014  -0.00472   0.00745   0.00272   1.81283
   D15       -1.29050   0.00013  -0.00441   0.00599   0.00158  -1.28891
   D16       -1.38929   0.00016  -0.00674   0.00866   0.00168  -1.38760
   D17        0.63901   0.00015  -0.00680   0.01037   0.00352   0.64252
   D18        2.73556   0.00016  -0.01281   0.01595   0.00343   2.73899
   D19        2.64606   0.00010  -0.00525   0.00676   0.00127   2.64734
   D20       -1.60883   0.00008  -0.00531   0.00847   0.00310  -1.60572
   D21        0.48773   0.00010  -0.01132   0.01405   0.00302   0.49074
   D22        0.68856  -0.00001  -0.00557   0.00616   0.00035   0.68891
   D23        2.71685  -0.00002  -0.00563   0.00787   0.00218   2.71903
   D24       -1.46978   0.00000  -0.01164   0.01345   0.00210  -1.46768
   D25       -0.90147   0.00004   0.00192  -0.00110   0.00083  -0.90064
   D26       -2.97809   0.00006   0.00170  -0.00039   0.00132  -2.97677
   D27        1.21655   0.00003   0.00220  -0.00131   0.00088   1.21744
   D28        3.13997  -0.00003   0.00252  -0.00198   0.00054   3.14052
   D29        1.06336   0.00000   0.00230  -0.00127   0.00103   1.06439
   D30       -1.02519  -0.00003   0.00279  -0.00219   0.00060  -1.02459
   D31        1.08265  -0.00003   0.00266  -0.00264   0.00002   1.08267
   D32       -0.99397  -0.00001   0.00245  -0.00193   0.00051  -0.99346
   D33       -3.08252  -0.00004   0.00294  -0.00285   0.00008  -3.08243
   D34        0.91893   0.00004  -0.00302   0.00213  -0.00090   0.91803
   D35       -1.20397   0.00001  -0.00246   0.00167  -0.00079  -1.20476
   D36        3.00041   0.00005  -0.00273   0.00235  -0.00037   3.00004
   D37       -3.11951   0.00000  -0.00259   0.00139  -0.00120  -3.12071
   D38        1.04078  -0.00002  -0.00203   0.00093  -0.00110   1.03967
   D39       -1.03803   0.00002  -0.00229   0.00161  -0.00068  -1.03871
   D40       -1.07324   0.00000  -0.00267   0.00145  -0.00122  -1.07446
   D41        3.08705  -0.00003  -0.00211   0.00099  -0.00112   3.08592
   D42        1.00824   0.00001  -0.00237   0.00167  -0.00070   1.00754
   D43        3.09656  -0.00004   0.00099  -0.00184  -0.00086   3.09571
   D44       -0.00419  -0.00007   0.00126  -0.00327  -0.00201  -0.00621
   D45       -2.15020  -0.00291  -0.01514  -0.05412  -0.06479  -2.21499
   D46        1.36366  -0.00011  -0.00065  -0.00438  -0.00557   1.35810
   D47        1.98640  -0.00293  -0.01973  -0.05096  -0.06536   1.92104
   D48       -0.78292  -0.00013  -0.00524  -0.00122  -0.00614  -0.78906
   D49       -0.02000  -0.00286  -0.01758  -0.05313  -0.06570  -0.08570
   D50       -2.78931  -0.00007  -0.00308  -0.00339  -0.00648  -2.79579
   D51       -2.22071   0.00079   0.03498  -0.00317   0.03077  -2.18994
   D52        1.88625   0.00041   0.03493   0.01142   0.04450   1.93074
   D53       -0.14744   0.00132   0.02335   0.00441   0.02803  -0.11941
   D54        1.85037   0.00100   0.03025   0.00666   0.03450   1.88487
   D55       -0.32586   0.00062   0.03019   0.02125   0.04822  -0.27763
   D56       -2.35954   0.00152   0.01862   0.01424   0.03176  -2.32778
   D57       -0.14424   0.00097   0.03106   0.00427   0.03343  -0.11080
   D58       -2.32047   0.00059   0.03100   0.01887   0.04716  -2.27331
   D59        1.92904   0.00150   0.01942   0.01185   0.03069   1.95973
   D60       -0.12583   0.00378   0.05071   0.06012   0.10267  -0.02317
   D61       -2.29176   0.00359   0.05098   0.06899   0.11234  -2.17942
   D62        1.99810   0.00443   0.04247   0.06171   0.09851   2.09662
   D63        2.63500   0.00098   0.03524   0.01171   0.04344   2.67844
   D64        0.46907   0.00079   0.03551   0.02057   0.05312   0.52219
   D65       -1.52425   0.00163   0.02700   0.01329   0.03929  -1.48496
   D66       -3.13663  -0.00004  -0.02711   0.02676  -0.00030  -3.13693
   D67        0.09873   0.00020  -0.01603   0.01871   0.00284   0.10157
   D68       -1.28588  -0.00083  -0.01554  -0.02235  -0.03243  -1.31831
   D69       -1.02582  -0.00003   0.01365  -0.00690   0.00680  -1.01902
   D70       -3.11519   0.00432  -0.00489   0.00447  -0.00046  -3.11565
   D71        0.98730  -0.00421   0.02380  -0.00639   0.01741   1.00471
   D72       -3.13569   0.00004   0.02067  -0.01467   0.00603  -3.12966
   D73        1.05812   0.00438   0.00213  -0.00329  -0.00123   1.05689
   D74       -1.12258  -0.00415   0.03082  -0.01416   0.01665  -1.10593
   D75        1.06663  -0.00001   0.01885  -0.01101   0.00789   1.07452
   D76       -1.02274   0.00434   0.00030   0.00036   0.00063  -1.02211
   D77        3.07975  -0.00419   0.02899  -0.01051   0.01851   3.09825
   D78       -3.09186   0.00164   0.02294  -0.02519  -0.00226  -3.09412
   D79        1.06592   0.00044   0.02649  -0.02315   0.00331   1.06922
   D80       -1.01396   0.00093   0.03106  -0.03619  -0.00513  -1.01909
   D81       -1.02206   0.00037   0.02094  -0.02892  -0.00809  -1.03015
   D82        3.13572  -0.00082   0.02448  -0.02687  -0.00252   3.13320
   D83        1.05584  -0.00033   0.02906  -0.03991  -0.01096   1.04488
   D84        1.15381  -0.00085   0.00875  -0.01333  -0.00444   1.14937
   D85       -0.97161  -0.00205   0.01229  -0.01128   0.00113  -0.97048
   D86       -3.05148  -0.00156   0.01686  -0.02432  -0.00731  -3.05879
   D87       -3.07392  -0.00955   0.07488  -0.19741  -0.13548   3.07379
   D88       -0.71203   0.01115   0.30361   0.11896   0.44268  -0.26935
   D89       -1.59197  -0.00054   0.26736  -0.18316   0.07720  -1.51477
   D90        1.17937  -0.00932   0.07789  -0.20112  -0.13631   1.04305
   D91       -2.74193   0.01138   0.30661   0.11525   0.44184  -2.30009
   D92        2.66132  -0.00031   0.27037  -0.18686   0.07636   2.73768
   D93       -1.00026  -0.00713   0.09775  -0.21350  -0.12872  -1.12898
   D94        1.36163   0.01357   0.32648   0.10287   0.44943   1.81107
   D95        0.48169   0.00188   0.29023  -0.19924   0.08396   0.56565
   D96        3.13412   0.00381   0.03735   0.09179   0.12675  -3.02231
   D97        0.00606   0.00094   0.01970   0.00948   0.03156   0.03762
   D98        2.57718   0.01797   0.19906   0.17908   0.35373   2.93092
   D99       -1.57738   0.01549   0.17883   0.14959   0.31138  -1.26600
   D100       0.47211   0.01533   0.17568   0.17108   0.32699   0.79910
   D101       0.13214  -0.00694  -0.06910  -0.10903  -0.17550  -0.04336
   D102       2.26076  -0.00942  -0.08933  -0.13852  -0.21786   2.04291
   D103      -1.97293  -0.00958  -0.09249  -0.11703  -0.20225  -2.17518
   D104       1.24465   0.00000  -0.10484   0.13260   0.01797   1.26262
   D105      -2.90991  -0.00249  -0.12507   0.10310  -0.02439  -2.93430
   D106      -0.86042  -0.00265  -0.12822   0.12459  -0.00878  -0.86920
   D107       0.68442  -0.01699  -0.16830  -0.25161  -0.43278   0.25164
   D108      -2.47071  -0.01416  -0.15073  -0.16890  -0.33803  -2.80874
   D109       3.09957   0.00514   0.04278   0.05436   0.10408  -3.07953
   D110      -0.05556   0.00798   0.06034   0.13707   0.19883   0.14327
   D111       1.66473  -0.00108   0.00717  -0.02553  -0.01836   1.64637
   D112      -1.49040   0.00175   0.02474   0.05718   0.07639  -1.41401
   D113       3.07641  -0.00170  -0.00372  -0.00627  -0.01400   3.06241
   D114      -0.05068  -0.00476  -0.02278  -0.09484  -0.11528  -0.16596
         Item               Value     Threshold  Converged?
 Maximum Force            0.028655     0.000450     NO 
 RMS     Force            0.004447     0.000300     NO 
 Maximum Displacement     1.070668     0.001800     NO 
 RMS     Displacement     0.210683     0.001200     NO 
 Predicted change in Energy=-5.317222D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 13:40:34 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.822368    0.166991    0.076004
      2          6           0       -4.027742   -0.635884    0.608078
      3          6           0       -5.324457   -0.327474   -0.132335
      4          1           0       -5.510326    0.741952   -0.171017
      5          1           0       -6.155224   -0.790483    0.390688
      6          1           0       -5.311188   -0.708423   -1.146157
      7          6           0       -3.758111   -2.136147    0.669329
      8          1           0       -2.847864   -2.377405    1.211770
      9          1           0       -3.680793   -2.563730   -0.326150
     10          1           0       -4.575110   -2.635072    1.179448
     11          6           0       -2.214104   -0.333370   -1.219018
     12          8           0       -1.022802   -0.418119   -1.397483
     13          7           0       -1.738072    0.274812    1.068701
     14          1           0       -1.969134    0.996365    1.734186
     15          1           0       -1.661526   -0.582777    1.597469
     16         29           0        0.080941    0.629860    0.259443
     17          1           0        4.589102   -1.522424   -0.021535
     18          1           0        5.259271    0.819362    0.321153
     19          1           0        4.654475    1.245389   -1.275658
     20          6           0        5.065478    0.436605   -0.675858
     21          6           0        4.118880   -0.766956   -0.644796
     22          1           0        3.457859   -0.564993   -2.692911
     23          6           0        3.884744   -1.313221   -2.029941
     24          1           0        3.220868   -2.172978   -2.018518
     25          8           0        2.745603   -2.082469    1.676461
     26          6           0        2.787643   -0.430170    0.023699
     27          1           0        6.016521    0.155707   -1.116054
     28          7           0        1.961938    0.632481   -0.550872
     29          6           0        2.063450   -1.163216    1.058168
     30          8           0        0.869894   -0.981864    1.264280
     31          1           0        2.169209   -2.582482    2.259390
     32          1           0        4.824999   -1.629213   -2.470195
     33         17           0       -0.279216    2.860365   -0.112544
     34          1           0       -4.151635   -0.274662    1.626770
     35          1           0       -3.151029    1.179161   -0.143702
     36          8           0       -3.088705   -0.622114   -2.146129
     37          1           0       -2.636941   -0.892337   -2.949427
     38          1           0        2.252277   -1.270054   -0.508361
     39          1           0        2.337586    1.557291   -0.391952
     40          1           0        1.914501    0.512507   -1.550208
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542931   0.000000
     3  C    2.558974   1.524729   0.000000
     4  H    2.759840   2.168750   1.086147   0.000000
     5  H    3.481911   2.144140   1.085405   1.754926   0.000000
     6  H    2.907620   2.174819   1.083113   1.759018   1.755284
     7  C    2.555796   1.525531   2.523372   3.472736   2.763078
     8  H    2.786496   2.188481   3.484587   4.327954   3.759138
     9  H    2.890581   2.170196   2.782093   3.781375   3.127470
    10  H    3.484429   2.150076   2.758134   3.755353   2.553704
    11  C    1.515727   2.592118   3.294725   3.622113   4.281650
    12  O    2.398324   3.619304   4.484758   4.794565   5.447749
    13  N    1.474032   2.506816   3.829803   3.998127   4.594103
    14  H    2.040940   2.858359   4.061360   4.029213   4.745646
    15  H    2.055374   2.565286   4.058875   4.437985   4.657551
    16  Cu   2.945692   4.313343   5.503482   5.608933   6.397214
    17  H    7.602205   8.685181   9.985932  10.351240  10.777114
    18  H    8.111633   9.404716  10.655336  10.781115  11.527668
    19  H    7.674186   9.081220  10.166621  10.237034  11.125245
    20  C    7.928184   9.245830  10.432161  10.592248  11.337875
    21  C    7.040791   8.243442   9.467438   9.758221  10.326180
    22  H    6.902459   8.181429   9.151068   9.407252  10.098058
    23  C    7.184106   8.368116   9.454205   9.795237  10.340873
    24  H    6.810520   7.861553   8.943498   9.388494   9.778889
    25  O    6.214807   7.008013   8.454444   8.919130   9.085546
    26  C    5.641946   6.843485   8.114250   8.382605   8.957643
    27  H    8.918917  10.221862  11.393812  11.580370  12.301094
    28  N    4.847601   6.231226   7.361266   7.482713   8.294557
    29  C    5.158034   6.130521   7.529737   7.905861   8.254154
    30  O    4.045327   4.953498   6.383475   6.763049   7.081813
    31  H    6.102673   6.702110   8.182936   8.714011   8.717768
    32  H    8.257826   9.425152  10.496264  10.850234  11.377759
    33  Cl   3.709102   5.176340   5.968012   5.644077   6.936094
    34  H    2.089709   1.087917   2.114889   2.472162   2.410050
    35  H    1.086635   2.151322   2.644592   2.399620   3.631839
    36  O    2.373077   2.909920   3.023370   3.409690   3.983381
    37  H    3.210886   3.828307   3.934186   4.318194   4.852324
    38  H    5.306468   6.409934   7.644394   8.026205   8.469023
    39  H    5.364424   6.806429   7.894723   7.893245   8.846038
    40  H    5.020147   6.425516   7.424180   7.555320   8.401507
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783242   0.000000
     8  H    3.796483   1.086737   0.000000
     9  H    2.602454   1.086178   1.758887   0.000000
    10  H    3.108412   1.084728   1.746658   1.752632   0.000000
    11  C    3.120562   3.033120   3.238589   2.814764   4.077354
    12  O    4.305543   3.834742   3.738697   3.579989   4.916742
    13  N    4.317350   3.170612   2.878604   3.711751   4.065522
    14  H    4.729905   3.761248   3.525253   4.455226   4.504018
    15  H    4.567637   2.769490   2.185601   3.420808   3.588263
    16  Cu   5.730774   4.749434   4.304471   4.969163   5.760642
    17  H    9.997155   8.398209   7.586863   8.340759   9.309303
    18  H   10.780619   9.495759   8.760032   9.580660  10.458721
    19  H   10.156210   9.273045   8.694655   9.213449  10.308772
    20  C   10.450238   9.288934   8.608297   9.253192  10.286802
    21  C    9.443569   8.102383   7.387551   8.010295   9.077621
    22  H    8.905572   8.114395   7.635019   7.781828   9.154725
    23  C    9.258079   8.147177   7.547793   7.855191   9.144211
    24  H    8.700685   7.478772   6.877940   7.116862   8.439064
    25  O    8.646795   6.581450   5.620480   6.748379   7.358344
    26  C    8.187616   6.795152   6.079653   6.820200   7.772225
    27  H   11.360661  10.197236   9.508561  10.102335  11.191087
    28  N    7.419619   6.470947   5.941423   6.488965   7.510253
    29  C    7.710459   5.915097   5.061508   6.072405   6.800850
    30  O    6.640087   4.806742   3.971400   5.073511   5.691078
    31  H    8.430077   6.153100   5.129385   6.395927   6.830438
    32  H   10.263684   9.153325   8.543388   8.821493  10.133790
    33  Cl   6.255026   6.138336   5.982140   6.406026   7.093925
    34  H    3.036748   2.129949   2.508699   3.045558   2.439459
    35  H    3.038779   3.467107   3.818163   3.784596   4.281016
    36  O    2.438611   3.266068   3.796648   2.726310   4.161834
    37  H    3.230666   3.987415   4.423287   3.280970   4.882748
    38  H    7.611059   6.185615   5.495136   6.075205   7.164160
    39  H    8.012867   7.205923   6.703928   7.294383   8.235932
    40  H    7.339245   6.642307   6.217736   6.501451   7.711895
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207573   0.000000
    13  N    2.414570   2.659667   0.000000
    14  H    3.248017   3.564219   1.008414   0.000000
    15  H    2.880997   3.066727   1.010403   1.614622   0.000000
    16  Cu   2.894977   2.249869   2.022317   2.551862   2.509381
    17  H    7.009381   5.882702   6.667218   7.241361   6.524910
    18  H    7.717011   6.629443   7.058199   7.367350   7.175821
    19  H    7.047913   5.917227   6.877696   7.279655   7.175578
    20  C    7.340313   6.190189   7.025522   7.457038   7.173544
    21  C    6.373729   5.208178   6.190739   6.769991   6.202803
    22  H    5.864910   4.666479   6.469366   7.175603   6.679504
    23  C    6.230060   5.028441   6.613584   7.332852   6.667290
    24  H    5.793296   4.633999   6.333537   7.145883   6.280277
    25  O    6.003485   5.140045   5.101910   5.631278   4.655974
    26  C    5.154725   4.066865   4.697992   5.252399   4.721773
    27  H    8.245786   7.068277   8.057360   8.520637   8.176855
    28  N    4.338042   3.275542   4.054752   4.561494   4.384257
    29  C    4.916471   4.013769   4.064432   4.624124   3.808307
    30  O    4.012276   3.314376   2.901547   3.492031   2.584255
    31  H    6.030859   5.314708   4.984849   5.496351   4.371669
    32  H    7.265922   6.067473   7.695648   8.410155   7.727607
    33  Cl   3.894614   3.598950   3.195104   3.121015   4.085358
    34  H    3.443251   4.353881   2.537449   2.527915   2.509270
    35  H    2.078914   2.941533   2.069834   2.226376   2.890453
    36  O    1.306842   2.206817   3.600530   4.350834   4.006609
    37  H    1.866963   2.288856   4.279668   5.094054   4.660636
    38  H    4.618546   3.498925   4.560331   5.290178   4.497190
    39  H    4.997652   4.025611   4.515446   4.835591   4.952836
    40  H    4.227360   3.084986   4.500719   5.109206   4.888301
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.003477   0.000000
    18  H    5.182164   2.459781   0.000000
    19  H    4.863397   3.039389   1.759853   0.000000
    20  C    5.075209   2.119638   1.085398   1.087573   0.000000
    21  C    4.367345   1.086413   2.179439   2.175863   1.531526
    22  H    4.641944   3.054936   3.774402   2.591907   2.766974
    23  C    4.846211   2.138592   3.459028   2.776312   2.507900
    24  H    4.785828   2.506636   4.310829   3.780516   3.466302
    25  O    4.057720   2.568137   4.071365   4.840810   4.154631
    26  C    2.916414   2.107206   2.785454   2.825047   2.535589
    27  H    6.111294   2.460004   1.754830   1.751584   1.084970
    28  N    2.048113   3.438866   3.415810   2.854948   3.112226
    29  C    2.789879   2.770145   3.832372   4.238105   3.818173
    30  O    2.056647   3.972157   4.837410   5.072967   4.835195
    31  H    4.322012   3.490304   4.987764   5.772842   5.110669
    32  H    5.921183   2.462313   3.738413   3.117584   2.746830
    33  Cl   2.289813   6.551156   5.918499   5.319990   5.895565
    34  H    4.538991   8.981887   9.563821   9.395862   9.526970
    35  H    3.303012   8.198970   8.430818   7.887434   8.267138
    36  O    4.171435   8.017055   8.823494   8.012623   8.353040
    37  H    4.472227   7.822100   8.716466   7.780497   8.140176
    38  H    2.985615   2.400300   3.754433   3.561847   3.294668
    39  H    2.525251   3.832906   3.096659   2.499239   2.962757
    40  H    2.578866   3.692055   3.844950   2.849553   3.270918
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161600   0.000000
    23  C    1.507266   1.087017   0.000000
    24  H    2.161119   1.759712   1.086298   0.000000
    25  O    3.000783   4.679899   3.953074   3.726519   0.000000
    26  C    1.527254   2.801310   2.490149   2.719506   2.337409
    27  H    2.162043   3.090734   2.745434   3.748718   4.848348
    28  N    2.572868   2.874031   3.109756   3.407270   3.598068
    29  C    2.698500   4.046337   3.588318   3.438784   1.301017
    30  O    3.774476   4.746652   4.477835   4.209822   2.213483
    31  H    3.941021   5.500560   4.790870   4.424272   0.960234
    32  H    2.138731   1.746779   1.085243   1.752977   4.660910
    33  Cl   5.725732   5.688330   6.199499   6.420114   6.064790
    34  H    8.590913   8.754903   8.890080   8.440707   7.130394
    35  H    7.542549   7.295063   7.698829   7.439949   6.980078
    36  O    7.363713   6.569607   7.008575   6.498629   7.126288
    37  H    7.139200   6.108972   6.599619   6.067995   7.196321
    38  H    1.938022   2.592836   2.232043   2.008486   2.382611
    39  H    2.939228   3.324682   3.649183   4.164230   4.206264
    40  H    2.704827   2.201984   2.728605   3.022870   4.223271
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.473894   0.000000
    28  N    1.463266   4.121455   0.000000
    29  C    1.460116   4.700379   2.413264   0.000000
    30  O    2.349717   5.783409   2.663352   1.224723   0.000000
    31  H    3.164368   5.804576   4.275105   1.862373   2.289201
    32  H    3.436281   2.537589   4.122642   4.504736   5.477975
    33  Cl   4.500201   6.925208   3.190356   4.800818   4.240145
    34  H    7.123735  10.540384   6.552923   6.303976   5.084023
    35  H    6.155143   9.275608   5.158205   5.841405   4.777056
    36  O    6.267093   9.196260   5.443146   6.091389   5.237444
    37  H    6.203159   8.907416   5.406276   6.182869   5.482813
    38  H    1.129207   4.070825   1.925030   1.581481   2.266339
    39  H    2.079739   4.002914   1.010762   3.095021   3.368164
    40  H    2.031797   4.140333   1.007629   3.103846   3.353460
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.507350   0.000000
    33  Cl   6.422262   7.194987   0.000000
    34  H    6.758647   9.959913   5.277238   0.000000
    35  H    6.944763   8.770208   3.327872   2.499877   0.000000
    36  O    7.134234   7.984107   4.914911   3.935138   2.694102
    37  H    7.286113   7.513534   5.262086   4.859773   3.525263
    38  H    3.064280   3.255255   4.860606   6.823465   5.943681
    39  H    4.918910   4.545340   2.936618   7.038557   5.507223
    40  H    4.914964   3.728852   3.520186   6.892810   5.299272
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960416   0.000000
    38  H    5.623896   5.477767   0.000000
    39  H    6.105045   6.106331   2.831025   0.000000
    40  H    5.164742   4.964578   2.092143   1.616209   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.77D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.786861    0.195228   -0.122757
      2          6           0        4.002569   -0.701078   -0.437915
      3          6           0        5.277791   -0.245999    0.263165
      4          1           0        5.469780    0.808064    0.084825
      5          1           0        6.121157   -0.807851   -0.125628
      6          1           0        5.230426   -0.407992    1.333047
      7          6           0        3.724573   -2.181239   -0.194839
      8          1           0        2.829947   -2.529628   -0.704020
      9          1           0        3.613437   -2.392638    0.864756
     10          1           0        4.553530   -2.775536   -0.563996
     11          6           0        2.135248   -0.024947    1.227928
     12          8           0        0.938422   -0.070368    1.382131
     13          7           0        1.734666    0.094810   -1.150168
     14          1           0        1.991266    0.662274   -1.943288
     15          1           0        1.668621   -0.853900   -1.491491
     16         29           0       -0.106079    0.610857   -0.490531
     17          1           0       -4.635602   -1.434571    0.087764
     18          1           0       -5.278561    0.785138   -0.754862
     19          1           0       -4.720670    1.533431    0.737082
     20          6           0       -5.118459    0.617815    0.305543
     21          6           0       -4.179722   -0.566253    0.555194
     22          1           0       -3.581191    0.056612    2.536687
     23          6           0       -3.992475   -0.812888    2.030307
     24          1           0       -3.334542   -1.656480    2.218779
     25          8           0       -2.744226   -2.335801   -1.397434
     26          6           0       -2.826077   -0.376154   -0.125991
     27          1           0       -6.084629    0.434824    0.764007
     28          7           0       -2.011251    0.782408    0.241351
     29          6           0       -2.075232   -1.308375   -0.962133
     30          8           0       -0.874626   -1.174204   -1.163354
     31          1           0       -2.153502   -2.946209   -1.845200
     32          1           0       -4.948108   -1.030199    2.496458
     33         17           0        0.257819    2.869855   -0.578561
     34          1           0        4.160516   -0.559432   -1.504945
     35          1           0        3.115556    1.230848   -0.107683
     36          8           0        2.978634   -0.115060    2.222118
     37          1           0        2.500297   -0.212336    3.049240
     38          1           0       -2.313317   -1.087345    0.585622
     39          1           0       -2.375366    1.654145   -0.118005
     40          1           0       -1.995682    0.872666    1.244809
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5495051      0.1810011      0.1668091
 Leave Link  202 at Tue Aug  3 13:40:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2151.5475501545 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2765
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    371.518 Ang**2
 GePol: Cavity volume                                =    400.351 Ang**3
 Leave Link  301 at Tue Aug  3 13:40:34 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.90D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 13:40:35 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 13:40:35 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998638    0.052029    0.003963    0.000037 Ang=   5.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.69889192480    
 Leave Link  401 at Tue Aug  3 13:40:40 2021, MaxMem=  4294967296 cpu:        89.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22935675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    471.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.21D-15 for   2468   1165.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.44D-15 for    340.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.70D-11 for   2496   2457.
 E= -2904.87077811561    
 DIIS: error= 8.88D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.87077811561     IErMin= 1 ErrMin= 8.88D-03
 ErrMax= 8.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-01 BMatP= 4.65D-01
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.88D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.57D-02 MaxDP=3.37D+00              OVMax= 1.06D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.57D-02    CP:  9.84D-01
 E= -2905.03792828030     Delta-E=       -0.167150164692 Rises=F Damp=F
 DIIS: error= 2.54D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.03792828030     IErMin= 2 ErrMin= 2.54D-03
 ErrMax= 2.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 4.65D-01
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02
 Coeff-Com: -0.392D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.382D-02 0.100D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=2.85D-01 DE=-1.67D-01 OVMax= 2.92D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.00D-03    CP:  9.60D-01  1.04D+00
 E= -2905.04218917578     Delta-E=       -0.004260895479 Rises=F Damp=F
 DIIS: error= 2.59D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.04218917578     IErMin= 2 ErrMin= 2.54D-03
 ErrMax= 2.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 2.53D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02
 Coeff-Com: -0.496D-01 0.491D+00 0.559D+00
 Coeff-En:   0.000D+00 0.204D+00 0.796D+00
 Coeff:     -0.484D-01 0.484D+00 0.565D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.84D-04 MaxDP=1.48D-01 DE=-4.26D-03 OVMax= 1.60D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.46D-04    CP:  9.69D-01  1.06D+00  6.30D-01
 E= -2905.04636835613     Delta-E=       -0.004179180347 Rises=F Damp=F
 DIIS: error= 3.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.04636835613     IErMin= 4 ErrMin= 3.52D-04
 ErrMax= 3.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-04 BMatP= 1.97D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03
 Coeff-Com: -0.167D-01 0.106D+00 0.202D+00 0.709D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.166D-01 0.105D+00 0.202D+00 0.710D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.53D-05 MaxDP=1.45D-02 DE=-4.18D-03 OVMax= 3.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.93D-05    CP:  9.71D-01  1.06D+00  6.44D-01  1.02D+00
 E= -2905.04651348357     Delta-E=       -0.000145127441 Rises=F Damp=F
 DIIS: error= 2.02D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.04651348357     IErMin= 5 ErrMin= 2.02D-04
 ErrMax= 2.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 7.97D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03
 Coeff-Com:  0.714D-03-0.366D-01 0.106D-02 0.344D+00 0.690D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.713D-03-0.365D-01 0.106D-02 0.344D+00 0.691D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.17D-05 MaxDP=7.76D-03 DE=-1.45D-04 OVMax= 3.12D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.43D-05    CP:  9.71D-01  1.06D+00  6.48D-01  1.08D+00  9.00D-01
 E= -2905.04656706548     Delta-E=       -0.000053581908 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.04656706548     IErMin= 6 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.86D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com:  0.973D-03-0.190D-01-0.768D-02 0.941D-01 0.263D+00 0.669D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.971D-03-0.189D-01-0.766D-02 0.939D-01 0.262D+00 0.669D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=2.35D-03 DE=-5.36D-05 OVMax= 2.31D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.71D-01  1.06D+00  6.48D-01  1.10D+00  9.13D-01
                    CP:  1.01D+00
 E= -2905.04658266341     Delta-E=       -0.000015597933 Rises=F Damp=F
 DIIS: error= 1.78D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.04658266341     IErMin= 7 ErrMin= 1.78D-04
 ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 2.16D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
 Coeff-Com:  0.357D-03 0.140D-02-0.462D-02-0.651D-01-0.937D-01 0.304D+00
 Coeff-Com:  0.858D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.356D-03 0.139D-02-0.461D-02-0.650D-01-0.936D-01 0.304D+00
 Coeff:      0.858D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.50D-03 DE=-1.56D-05 OVMax= 3.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.24D-06    CP:  9.71D-01  1.06D+00  6.46D-01  1.10D+00  9.44D-01
                    CP:  1.11D+00  1.36D+00
 E= -2905.04660121989     Delta-E=       -0.000018556478 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.04660121989     IErMin= 8 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-06 BMatP= 1.35D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.570D-03 0.158D-01 0.378D-02-0.107D+00-0.255D+00-0.331D+00
 Coeff-Com:  0.378D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.569D-03 0.158D-01 0.377D-02-0.107D+00-0.255D+00-0.330D+00
 Coeff:      0.377D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.00D-03 DE=-1.86D-05 OVMax= 4.93D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.43D-06    CP:  9.71D-01  1.06D+00  6.45D-01  1.11D+00  9.59D-01
                    CP:  1.27D+00  2.09D+00  2.32D+00
 E= -2905.04662817729     Delta-E=       -0.000026957401 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.04662817729     IErMin= 9 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 9.42D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.895D-03 0.985D-02 0.813D-02 0.117D-01-0.558D-01-0.614D+00
 Coeff-Com: -0.838D+00 0.968D+00 0.151D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.894D-03 0.984D-02 0.812D-02 0.117D-01-0.557D-01-0.614D+00
 Coeff:     -0.837D+00 0.967D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=3.93D-03 DE=-2.70D-05 OVMax= 8.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  9.71D-01  1.06D+00  6.42D-01  1.11D+00  9.67D-01
                    CP:  1.53D+00  3.00D+00  3.00D+00  2.70D+00
 E= -2905.04665765966     Delta-E=       -0.000029482368 Rises=F Damp=F
 DIIS: error= 5.30D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.04665765966     IErMin=10 ErrMin= 5.30D-05
 ErrMax= 5.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 6.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-04-0.407D-02 0.191D-03 0.575D-01 0.108D+00-0.818D-01
 Coeff-Com: -0.467D+00-0.382D+00 0.639D+00 0.113D+01
 Coeff:     -0.717D-04-0.407D-02 0.191D-03 0.575D-01 0.108D+00-0.818D-01
 Coeff:     -0.467D+00-0.382D+00 0.639D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.78D-03 DE=-2.95D-05 OVMax= 5.18D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.71D-01  1.06D+00  6.42D-01  1.12D+00  9.39D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2905.04666506520     Delta-E=       -0.000007405547 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.04666506520     IErMin=11 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 1.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.382D-02-0.175D-02 0.233D-01 0.569D-01 0.679D-01
 Coeff-Com: -0.174D-01-0.348D+00-0.103D-01 0.445D+00 0.788D+00
 Coeff:      0.155D-03-0.382D-02-0.175D-02 0.233D-01 0.569D-01 0.679D-01
 Coeff:     -0.174D-01-0.348D+00-0.103D-01 0.445D+00 0.788D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=4.50D-04 DE=-7.41D-06 OVMax= 1.00D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  9.71D-01  1.06D+00  6.42D-01  1.12D+00  9.39D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.24D+00
 E= -2905.04666555218     Delta-E=       -0.000000486978 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.04666555218     IErMin=12 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 3.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-04-0.485D-03-0.564D-03-0.138D-02 0.474D-03 0.239D-01
 Coeff-Com:  0.752D-01-0.586D-01-0.891D-01-0.397D-01 0.271D+00 0.819D+00
 Coeff:      0.500D-04-0.485D-03-0.564D-03-0.138D-02 0.474D-03 0.239D-01
 Coeff:      0.752D-01-0.586D-01-0.891D-01-0.397D-01 0.271D+00 0.819D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=2.19D-04 DE=-4.87D-07 OVMax= 2.29D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.90D-07    CP:  9.71D-01  1.06D+00  6.42D-01  1.12D+00  9.39D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.31D+00  1.26D+00
 E= -2905.04666565375     Delta-E=       -0.000000101570 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.04666565375     IErMin=13 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 9.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-04 0.926D-03 0.315D-03-0.678D-02-0.156D-01-0.143D-01
 Coeff-Com:  0.364D-01 0.697D-01-0.175D-01-0.149D+00-0.139D+00 0.340D+00
 Coeff-Com:  0.895D+00
 Coeff:     -0.278D-04 0.926D-03 0.315D-03-0.678D-02-0.156D-01-0.143D-01
 Coeff:      0.364D-01 0.697D-01-0.175D-01-0.149D+00-0.139D+00 0.340D+00
 Coeff:      0.895D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=3.44D-04 DE=-1.02D-07 OVMax= 1.22D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.34D-07    CP:  9.71D-01  1.06D+00  6.42D-01  1.12D+00  9.37D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.37D+00  1.45D+00  1.45D+00
 E= -2905.04666572877     Delta-E=       -0.000000075022 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.04666572877     IErMin=14 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 4.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04-0.643D-04 0.129D-03 0.258D-02 0.441D-02-0.609D-02
 Coeff-Com: -0.423D-01-0.556D-03 0.495D-01 0.592D-01-0.776D-01-0.429D+00
 Coeff-Com: -0.232D+00 0.167D+01
 Coeff:     -0.121D-04-0.643D-04 0.129D-03 0.258D-02 0.441D-02-0.609D-02
 Coeff:     -0.423D-01-0.556D-03 0.495D-01 0.592D-01-0.776D-01-0.429D+00
 Coeff:     -0.232D+00 0.167D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=2.87D-04 DE=-7.50D-08 OVMax= 1.65D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  9.71D-01  1.06D+00  6.42D-01  1.12D+00  9.35D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.41D+00  1.59D+00  2.09D+00  2.00D+00
 E= -2905.04666582135     Delta-E=       -0.000000092570 Rises=F Damp=F
 DIIS: error= 7.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.04666582135     IErMin=15 ErrMin= 7.99D-06
 ErrMax= 7.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-04-0.810D-03-0.279D-03 0.529D-02 0.119D-01 0.187D-01
 Coeff-Com: -0.318D-01-0.455D-01-0.743D-02 0.129D+00 0.124D+00-0.377D+00
 Coeff-Com: -0.974D+00 0.353D-01 0.211D+01
 Coeff:      0.266D-04-0.810D-03-0.279D-03 0.529D-02 0.119D-01 0.187D-01
 Coeff:     -0.318D-01-0.455D-01-0.743D-02 0.129D+00 0.124D+00-0.377D+00
 Coeff:     -0.974D+00 0.353D-01 0.211D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=3.06D-04 DE=-9.26D-08 OVMax= 3.10D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.14D-07    CP:  9.71D-01  1.06D+00  6.42D-01  1.12D+00  9.35D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.44D+00  1.97D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2905.04666593486     Delta-E=       -0.000000113519 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.04666593486     IErMin=16 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-05-0.778D-05-0.363D-04-0.907D-03-0.171D-02 0.477D-02
 Coeff-Com:  0.173D-01-0.520D-03-0.286D-01-0.105D-01 0.521D-01 0.106D+00
 Coeff-Com: -0.104D+00-0.781D+00 0.473D+00 0.127D+01
 Coeff:      0.570D-05-0.778D-05-0.363D-04-0.907D-03-0.171D-02 0.477D-02
 Coeff:      0.173D-01-0.520D-03-0.286D-01-0.105D-01 0.521D-01 0.106D+00
 Coeff:     -0.104D+00-0.781D+00 0.473D+00 0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.72D-04 DE=-1.14D-07 OVMax= 1.96D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  9.71D-01  1.06D+00  6.41D-01  1.12D+00  9.33D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.46D+00  2.15D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00
 E= -2905.04666596356     Delta-E=       -0.000000028699 Rises=F Damp=F
 DIIS: error= 9.62D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.04666596356     IErMin=17 ErrMin= 9.62D-07
 ErrMax= 9.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 5.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-05 0.153D-03 0.381D-04-0.122D-02-0.275D-02-0.182D-02
 Coeff-Com:  0.106D-01 0.960D-02-0.898D-02-0.275D-01-0.911D-02 0.123D+00
 Coeff-Com:  0.186D+00-0.249D+00-0.365D+00 0.432D+00 0.903D+00
 Coeff:     -0.305D-05 0.153D-03 0.381D-04-0.122D-02-0.275D-02-0.182D-02
 Coeff:      0.106D-01 0.960D-02-0.898D-02-0.275D-01-0.911D-02 0.123D+00
 Coeff:      0.186D+00-0.249D+00-0.365D+00 0.432D+00 0.903D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.61D-07 MaxDP=7.39D-05 DE=-2.87D-08 OVMax= 5.21D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  9.71D-01  1.06D+00  6.41D-01  1.12D+00  9.33D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.46D+00  2.22D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  1.25D+00
 E= -2905.04666596572     Delta-E=       -0.000000002152 Rises=F Damp=F
 DIIS: error= 3.31D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.04666596572     IErMin=18 ErrMin= 3.31D-07
 ErrMax= 3.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-06 0.246D-04-0.732D-05-0.134D-03-0.350D-03 0.331D-03
 Coeff-Com: -0.273D-02 0.487D-02-0.135D-02-0.143D-02-0.890D-02 0.146D-01
 Coeff-Com:  0.536D-01 0.795D-01-0.139D+00-0.161D+00 0.633D-01 0.110D+01
 Coeff:     -0.656D-06 0.246D-04-0.732D-05-0.134D-03-0.350D-03 0.331D-03
 Coeff:     -0.273D-02 0.487D-02-0.135D-02-0.143D-02-0.890D-02 0.146D-01
 Coeff:      0.536D-01 0.795D-01-0.139D+00-0.161D+00 0.633D-01 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.87D-07 MaxDP=7.23D-05 DE=-2.15D-09 OVMax= 1.25D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  9.71D-01  1.06D+00  6.41D-01  1.12D+00  9.33D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.45D+00  2.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.29D+00  1.10D+00
 E= -2905.04666596610     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 9.78D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.04666596610     IErMin=19 ErrMin= 9.78D-08
 ErrMax= 9.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 3.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-06-0.969D-05-0.469D-05 0.817D-04 0.175D-03 0.320D-03
 Coeff-Com: -0.126D-02-0.258D-03 0.504D-03 0.269D-02-0.871D-03-0.136D-01
 Coeff-Com: -0.194D-01 0.424D-01 0.323D-01-0.740D-01-0.122D+00 0.105D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.121D-06-0.969D-05-0.469D-05 0.817D-04 0.175D-03 0.320D-03
 Coeff:     -0.126D-02-0.258D-03 0.504D-03 0.269D-02-0.871D-03-0.136D-01
 Coeff:     -0.194D-01 0.424D-01 0.323D-01-0.740D-01-0.122D+00 0.105D+00
 Coeff:      0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.60D-08 MaxDP=1.23D-05 DE=-3.82D-10 OVMax= 3.62D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  9.71D-01  1.06D+00  6.41D-01  1.12D+00  9.33D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.45D+00  2.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.32D+00  1.22D+00  1.15D+00
 E= -2905.04666596606     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 4.54D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.04666596610     IErMin=20 ErrMin= 4.54D-08
 ErrMax= 4.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 1.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D-07-0.581D-05-0.211D-06 0.449D-04 0.101D-03 0.359D-04
 Coeff-Com: -0.757D-04-0.737D-03 0.474D-03 0.110D-02 0.478D-03-0.711D-02
 Coeff-Com: -0.138D-01 0.681D-02 0.274D-01-0.630D-02-0.464D-01-0.860D-01
 Coeff-Com:  0.382D+00 0.742D+00
 Coeff:      0.948D-07-0.581D-05-0.211D-06 0.449D-04 0.101D-03 0.359D-04
 Coeff:     -0.757D-04-0.737D-03 0.474D-03 0.110D-02 0.478D-03-0.711D-02
 Coeff:     -0.138D-01 0.681D-02 0.274D-01-0.630D-02-0.464D-01-0.860D-01
 Coeff:      0.382D+00 0.742D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=2.82D-06 DE= 3.82D-11 OVMax= 6.70D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.04666596625     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 4.03D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.04666596625     IErMin=20 ErrMin= 4.03D-08
 ErrMax= 4.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 4.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-06 0.100D-05-0.336D-05-0.735D-05-0.546D-04 0.177D-03
 Coeff-Com: -0.105D-03 0.427D-04-0.196D-03 0.218D-03 0.521D-03 0.385D-04
 Coeff-Com: -0.487D-02 0.901D-03 0.101D-01 0.962D-02-0.349D-01-0.926D-01
 Coeff-Com:  0.159D+00 0.952D+00
 Coeff:      0.385D-06 0.100D-05-0.336D-05-0.735D-05-0.546D-04 0.177D-03
 Coeff:     -0.105D-03 0.427D-04-0.196D-03 0.218D-03 0.521D-03 0.385D-04
 Coeff:     -0.487D-02 0.901D-03 0.101D-01 0.962D-02-0.349D-01-0.926D-01
 Coeff:      0.159D+00 0.952D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=3.14D-06 DE=-1.89D-10 OVMax= 6.83D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00
 E= -2905.04666596609     Delta-E=        0.000000000154 Rises=F Damp=F
 DIIS: error= 3.47D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.04666596625     IErMin=20 ErrMin= 3.47D-08
 ErrMax= 3.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-06-0.166D-05-0.313D-05 0.967D-05-0.353D-04 0.103D-03
 Coeff-Com: -0.946D-04-0.126D-03 0.564D-04 0.162D-02 0.301D-02-0.163D-02
 Coeff-Com: -0.622D-02 0.134D-02 0.110D-01 0.220D-01-0.115D+00-0.211D+00
 Coeff-Com:  0.856D-01 0.121D+01
 Coeff:     -0.343D-06-0.166D-05-0.313D-05 0.967D-05-0.353D-04 0.103D-03
 Coeff:     -0.946D-04-0.126D-03 0.564D-04 0.162D-02 0.301D-02-0.163D-02
 Coeff:     -0.622D-02 0.134D-02 0.110D-01 0.220D-01-0.115D+00-0.211D+00
 Coeff:      0.856D-01 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.91D-09 MaxDP=1.86D-06 DE= 1.54D-10 OVMax= 8.11D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.01D-09    CP:  1.00D+00  1.45D+00
 E= -2905.04666596615     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.04666596625     IErMin=20 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 6.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-05 0.723D-05 0.113D-04-0.115D-03 0.375D-04 0.445D-04
 Coeff-Com:  0.142D-03-0.148D-03-0.599D-03-0.314D-03 0.326D-02-0.201D-03
 Coeff-Com: -0.600D-02-0.612D-02 0.197D-01 0.568D-01-0.880D-01-0.543D+00
 Coeff-Com: -0.396D-02 0.157D+01
 Coeff:      0.438D-05 0.723D-05 0.113D-04-0.115D-03 0.375D-04 0.445D-04
 Coeff:      0.142D-03-0.148D-03-0.599D-03-0.314D-03 0.326D-02-0.201D-03
 Coeff:     -0.600D-02-0.612D-02 0.197D-01 0.568D-01-0.880D-01-0.543D+00
 Coeff:     -0.396D-02 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.70D-09 MaxDP=1.04D-06 DE=-5.64D-11 OVMax= 1.12D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.12D-09    CP:  1.00D+00  1.43D+00  1.56D+00
 E= -2905.04666596616     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.04666596625     IErMin=20 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 4.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-07-0.889D-05 0.282D-04-0.627D-04 0.638D-04 0.985D-04
 Coeff-Com: -0.767D-04-0.132D-02-0.232D-02 0.175D-02 0.471D-02-0.196D-02
 Coeff-Com: -0.960D-02-0.150D-01 0.977D-01 0.152D+00-0.137D+00-0.909D+00
 Coeff-Com:  0.142D+00 0.168D+01
 Coeff:      0.134D-07-0.889D-05 0.282D-04-0.627D-04 0.638D-04 0.985D-04
 Coeff:     -0.767D-04-0.132D-02-0.232D-02 0.175D-02 0.471D-02-0.196D-02
 Coeff:     -0.960D-02-0.150D-01 0.977D-01 0.152D+00-0.137D+00-0.909D+00
 Coeff:      0.142D+00 0.168D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.73D-09 MaxDP=1.15D-06 DE=-9.09D-12 OVMax= 1.40D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.61D-09    CP:  1.00D+00  1.41D+00  1.87D+00  2.32D+00
 E= -2905.04666596612     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.04666596625     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-14 BMatP= 2.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.647D-04-0.532D-04 0.281D-05-0.244D-04 0.771D-04
 Coeff-Com: -0.101D-03-0.677D-03-0.136D-02 0.181D-02 0.296D-02 0.515D-03
 Coeff-Com: -0.153D-01-0.548D-02 0.870D-01 0.265D+00-0.202D+00-0.847D+00
 Coeff-Com:  0.390D+00 0.132D+01
 Coeff:     -0.102D-04 0.647D-04-0.532D-04 0.281D-05-0.244D-04 0.771D-04
 Coeff:     -0.101D-03-0.677D-03-0.136D-02 0.181D-02 0.296D-02 0.515D-03
 Coeff:     -0.153D-01-0.548D-02 0.870D-01 0.265D+00-0.202D+00-0.847D+00
 Coeff:      0.390D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.53D-09 MaxDP=9.38D-07 DE= 4.37D-11 OVMax= 1.00D-06

 Error on total polarization charges =  0.01690
 SCF Done:  E(UBHandHLYP) =  -2905.04666597     A.U. after   25 cycles
            NFock= 25  Conv=0.55D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900784486413D+03 PE=-1.117720897977D+04 EE= 3.219830277236D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 13:52:59 2021, MaxMem=  4294967296 cpu:     11761.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10839367D+03


 **** Warning!!: The largest beta MO coefficient is  0.11004611D+03

 Leave Link  801 at Tue Aug  3 13:52:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 13:53:01 2021, MaxMem=  4294967296 cpu:        32.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 13:53:02 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 14:07:41 2021, MaxMem=  4294967296 cpu:     13984.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.55D+01 5.67D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.64D-01 1.68D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-03 6.99D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.84D-05 6.99D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.54D-07 4.88D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.49D-09 6.27D-06.
     40 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.68D-11 4.74D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.45D-13 4.76D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D-14 6.83D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-15 1.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 15:36:11 2021, MaxMem=  4294967296 cpu:     84853.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Aug  3 15:36:30 2021, MaxMem=  4294967296 cpu:       301.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 15:36:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 15:46:28 2021, MaxMem=  4294967296 cpu:      9555.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.64011995D-01-3.35702567D+00 1.43644261D-01
 Polarizability= 2.41502972D+02 8.52225490D-02 2.13286747D+02
                -6.08792944D+00 4.07608734D+00 1.97966138D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000084542   -0.000129889   -0.000131645
      2        6           0.000002447   -0.000018736    0.000083117
      3        6          -0.000028135    0.000036912    0.000015735
      4        1          -0.000040417   -0.000016597    0.000002559
      5        1          -0.000012229   -0.000010746   -0.000007992
      6        1           0.000004524    0.000004748   -0.000018043
      7        6           0.000021439    0.000026485   -0.000033479
      8        1           0.000090827   -0.000089343    0.000074214
      9        1           0.000002777   -0.000026724   -0.000007681
     10        1           0.000009567   -0.000029482   -0.000015694
     11        6           0.000072067    0.000090494    0.000166731
     12        8          -0.000346028   -0.000452621    0.000155928
     13        7           0.000006056   -0.000120618    0.000279517
     14        1          -0.000101521    0.000031552   -0.000257570
     15        1          -0.000025822   -0.000012652   -0.000233023
     16       29           0.000396502    0.000327878   -0.000365223
     17        1          -0.001649026   -0.002071808   -0.002107172
     18        1          -0.000526722   -0.000398511    0.000215069
     19        1           0.000534780   -0.000323945    0.000099330
     20        6          -0.001059812    0.000271923    0.000792262
     21        6           0.025162046    0.018003179    0.026344874
     22        1           0.000267981    0.000022239   -0.000513524
     23        6           0.001997910   -0.004258823   -0.009595842
     24        1           0.000574608   -0.000751958   -0.000387040
     25        8           0.000041838   -0.002669621    0.000206092
     26        6          -0.045562531   -0.042117221   -0.054580135
     27        1          -0.000546099   -0.000521610   -0.000216383
     28        7           0.004617148    0.014579858    0.012003577
     29        6           0.013811063    0.017761019    0.037452340
     30        8          -0.001314386    0.003201792    0.002905755
     31        1          -0.000087872   -0.001251295   -0.000915083
     32        1          -0.000212965    0.000621508    0.000057580
     33       17          -0.000364822    0.000218212   -0.000070178
     34        1          -0.000011457   -0.000015796    0.000011791
     35        1           0.000065453   -0.000000784   -0.000134933
     36        8          -0.000107828    0.000100151   -0.000001233
     37        1          -0.000052104    0.000025775   -0.000083949
     38        1           0.004114997   -0.001318203   -0.012415054
     39        1           0.001620222   -0.001597729    0.001530972
     40        1          -0.001449017    0.002880986   -0.000306565
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.054580135 RMS     0.009626312
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Tue Aug  3 15:46:28 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012642649 RMS     0.003044515
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30445D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.42D-02 DEPred=-5.32D-02 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.31D+00 DXNew= 8.4853D-01 3.9436D+00
 Trust test= 1.02D+00 RLast= 1.31D+00 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00066   0.00140   0.00191   0.00204   0.00265
     Eigenvalues ---    0.00267   0.00297   0.00368   0.00440   0.00639
     Eigenvalues ---    0.00784   0.00881   0.01075   0.01435   0.01810
     Eigenvalues ---    0.01956   0.02193   0.02657   0.03110   0.03450
     Eigenvalues ---    0.03484   0.03752   0.04010   0.04070   0.04236
     Eigenvalues ---    0.04366   0.04469   0.04519   0.04534   0.04577
     Eigenvalues ---    0.04659   0.04723   0.04791   0.04824   0.04845
     Eigenvalues ---    0.04859   0.04888   0.04933   0.05001   0.05048
     Eigenvalues ---    0.05210   0.05672   0.05922   0.06051   0.06243
     Eigenvalues ---    0.06636   0.07844   0.08031   0.08389   0.09447
     Eigenvalues ---    0.10377   0.12417   0.12645   0.12812   0.12955
     Eigenvalues ---    0.13256   0.13433   0.13471   0.14095   0.15007
     Eigenvalues ---    0.15196   0.15381   0.15627   0.15749   0.16103
     Eigenvalues ---    0.16270   0.17175   0.17433   0.19036   0.19125
     Eigenvalues ---    0.19983   0.20542   0.20609   0.22657   0.25081
     Eigenvalues ---    0.25431   0.26536   0.27284   0.28341   0.30550
     Eigenvalues ---    0.30566   0.31005   0.31603   0.33850   0.34319
     Eigenvalues ---    0.34739   0.34875   0.34882   0.34999   0.35095
     Eigenvalues ---    0.35174   0.35204   0.35297   0.35401   0.35491
     Eigenvalues ---    0.35548   0.35911   0.36029   0.36138   0.36160
     Eigenvalues ---    0.36369   0.37096   0.38505   0.46642   0.46827
     Eigenvalues ---    0.47520   0.47757   0.48811   0.50868   0.55099
     Eigenvalues ---    0.55361   0.76037   0.77723   0.88853
 RFO step:  Lambda=-3.45838121D-02 EMin= 6.63113358D-04
 Quartic linear search produced a step of  1.62359.
 Iteration  1 RMS(Cart)=  0.07859192 RMS(Int)=  0.10397235
 Iteration  2 RMS(Cart)=  0.10157731 RMS(Int)=  0.06164635
 Iteration  3 RMS(Cart)=  0.13144903 RMS(Int)=  0.03394669
 Iteration  4 RMS(Cart)=  0.05725841 RMS(Int)=  0.02964822
 Iteration  5 RMS(Cart)=  0.00673551 RMS(Int)=  0.02959564
 Iteration  6 RMS(Cart)=  0.00331873 RMS(Int)=  0.02956581
 Iteration  7 RMS(Cart)=  0.00209582 RMS(Int)=  0.02954757
 Iteration  8 RMS(Cart)=  0.00133094 RMS(Int)=  0.02953749
 Iteration  9 RMS(Cart)=  0.00084595 RMS(Int)=  0.02953189
 Iteration 10 RMS(Cart)=  0.00053768 RMS(Int)=  0.02952869
 Iteration 11 RMS(Cart)=  0.00034169 RMS(Int)=  0.02952681
 Iteration 12 RMS(Cart)=  0.00021712 RMS(Int)=  0.02952567
 Iteration 13 RMS(Cart)=  0.00013795 RMS(Int)=  0.02952498
 Iteration 14 RMS(Cart)=  0.00008764 RMS(Int)=  0.02952455
 Iteration 15 RMS(Cart)=  0.00005568 RMS(Int)=  0.02952428
 Iteration 16 RMS(Cart)=  0.00003537 RMS(Int)=  0.02952411
 Iteration 17 RMS(Cart)=  0.00002247 RMS(Int)=  0.02952400
 Iteration 18 RMS(Cart)=  0.00001427 RMS(Int)=  0.02952393
 Iteration 19 RMS(Cart)=  0.00000907 RMS(Int)=  0.02952389
 Iteration 20 RMS(Cart)=  0.00000576 RMS(Int)=  0.02952386
 Iteration 21 RMS(Cart)=  0.00000366 RMS(Int)=  0.02952385
 Iteration 22 RMS(Cart)=  0.00000232 RMS(Int)=  0.02952383
 Iteration 23 RMS(Cart)=  0.00000148 RMS(Int)=  0.02952383
 Iteration 24 RMS(Cart)=  0.00000094 RMS(Int)=  0.02952382
 ITry= 1 IFail=0 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91572   0.00005  -0.00103   0.00158   0.00055   2.91627
    R2        2.86431  -0.00031   0.00165  -0.00356  -0.00190   2.86240
    R3        2.78552   0.00016  -0.00093  -0.00021  -0.00114   2.78438
    R4        2.05344   0.00001  -0.00012   0.00020   0.00008   2.05353
    R5        2.88132   0.00007  -0.00040   0.00051   0.00012   2.88144
    R6        2.88283   0.00012  -0.00095   0.00174   0.00079   2.88363
    R7        2.05587   0.00001  -0.00007   0.00026   0.00019   2.05605
    R8        2.05252   0.00000   0.00003  -0.00014  -0.00011   2.05241
    R9        2.05112   0.00001  -0.00003   0.00003   0.00001   2.05112
   R10        2.04679   0.00001  -0.00006   0.00017   0.00011   2.04689
   R11        2.05363   0.00013  -0.00008   0.00082   0.00074   2.05437
   R12        2.05258   0.00002  -0.00006   0.00016   0.00011   2.05269
   R13        2.04984   0.00000  -0.00011  -0.00002  -0.00013   2.04971
   R14        2.28198  -0.00033   0.00185   0.00014   0.00200   2.28398
   R15        2.46957   0.00014  -0.00189  -0.00051  -0.00240   2.46717
   R16        1.90563  -0.00012   0.00081  -0.00091  -0.00010   1.90552
   R17        1.90938  -0.00011   0.00045  -0.00060  -0.00015   1.90923
   R18        3.82163   0.00038  -0.00528  -0.00216  -0.00736   3.81426
   R19        3.87037   0.00108   0.01313  -0.01251  -0.00722   3.86315
   R20        3.88650   0.00079   0.00302   0.08322   0.05632   3.94283
   R21        4.32712   0.00028   0.00785   0.00726   0.01511   4.34223
   R22        2.05302  -0.00048   0.00200  -0.00176   0.00024   2.05326
   R23        2.05110  -0.00004  -0.00035   0.00250   0.00215   2.05326
   R24        2.05521  -0.00050   0.00270  -0.00253   0.00017   2.05539
   R25        2.89416  -0.00179   0.01148  -0.01330  -0.00182   2.89234
   R26        2.05030  -0.00025  -0.00011   0.00063   0.00052   2.05082
   R27        2.84832   0.01078  -0.01674   0.03006   0.01331   2.86163
   R28        2.88609   0.01264  -0.05044  -0.01252  -0.06296   2.82313
   R29        2.05416   0.00022  -0.00022   0.00289   0.00267   2.05683
   R30        2.05281   0.00024  -0.01350   0.00477  -0.00873   2.04408
   R31        2.05081  -0.00039   0.00142  -0.00110   0.00032   2.05113
   R32        2.45856   0.00241  -0.00949  -0.02257  -0.03206   2.42651
   R33        1.81458   0.00015   0.00061   0.00355   0.00417   1.81874
   R34        2.76517   0.00344  -0.01540  -0.01621  -0.00533   2.75985
   R35        2.75922   0.01179  -0.07894   0.10325   0.05118   2.81039
   R36        2.13389   0.00488  -0.20422   0.03125  -0.17296   1.96093
   R37        1.91006  -0.00062   0.00450  -0.00422   0.00028   1.91034
   R38        1.90414   0.00003  -0.00373   0.00041  -0.00331   1.90083
   R39        2.31439   0.00186  -0.00239  -0.02828  -0.03070   2.28369
   R40        1.81492   0.00004  -0.00008   0.00035   0.00027   1.81519
    A1        2.02235  -0.00052   0.00088  -0.00365  -0.00278   2.01957
    A2        1.96112  -0.00023   0.00218  -0.00082   0.00135   1.96247
    A3        1.89456   0.00024  -0.00257   0.00401   0.00144   1.89600
    A4        1.88005   0.00069  -0.00267  -0.00269  -0.00536   1.87468
    A5        1.82980   0.00002   0.00255   0.00319   0.00575   1.83555
    A6        1.86556  -0.00018  -0.00043   0.00058   0.00016   1.86572
    A7        1.97326   0.00004  -0.00113   0.00103  -0.00009   1.97316
    A8        1.96872  -0.00011   0.00068  -0.00169  -0.00101   1.96771
    A9        1.81223   0.00004  -0.00026   0.00084   0.00059   1.81282
   A10        1.94844   0.00007   0.00056  -0.00012   0.00044   1.94888
   A11        1.86575  -0.00004  -0.00068   0.00032  -0.00036   1.86539
   A12        1.88500   0.00001   0.00078  -0.00026   0.00052   1.88552
   A13        1.94120   0.00004  -0.00040   0.00086   0.00046   1.94165
   A14        1.90779   0.00001  -0.00013  -0.00017  -0.00029   1.90750
   A15        1.95301   0.00000   0.00053  -0.00037   0.00016   1.95317
   A16        1.88199  -0.00003  -0.00038  -0.00008  -0.00046   1.88153
   A17        1.89132  -0.00002   0.00001  -0.00005  -0.00005   1.89127
   A18        1.88639   0.00000   0.00036  -0.00020   0.00015   1.88655
   A19        1.96753   0.00008   0.00046   0.00138   0.00184   1.96937
   A20        1.94220   0.00000  -0.00128   0.00089  -0.00039   1.94181
   A21        1.91569   0.00002  -0.00030   0.00024  -0.00006   1.91563
   A22        1.88646  -0.00003   0.00034  -0.00111  -0.00077   1.88569
   A23        1.86922  -0.00004   0.00061  -0.00091  -0.00031   1.86892
   A24        1.87922  -0.00002   0.00025  -0.00065  -0.00040   1.87881
   A25        2.14758   0.00024  -0.00031  -0.00227  -0.00258   2.14500
   A26        1.99379  -0.00032   0.00177  -0.00020   0.00157   1.99536
   A27        2.14109   0.00009  -0.00139   0.00260   0.00120   2.14229
   A28        1.90522  -0.00026   0.00604   0.00043   0.00446   1.90968
   A29        1.92419  -0.00045   0.00088  -0.00424  -0.00258   1.92160
   A30        1.98777   0.00098  -0.00845  -0.00220  -0.01120   1.97657
   A31        1.85388   0.00016  -0.00086   0.00096   0.00114   1.85502
   A32        1.92256  -0.00043  -0.00110   0.00000  -0.00073   1.92183
   A33        1.86532  -0.00006   0.00388   0.00529   0.00969   1.87501
   A34        1.58275  -0.00084   0.00613  -0.01701  -0.00115   1.58160
   A35        1.66549   0.00054  -0.00319   0.00583  -0.00720   1.65829
   A36        1.41213   0.00171   0.01800   0.01331   0.00420   1.41632
   A37        1.64981  -0.00112  -0.01440   0.00212   0.01307   1.66288
   A38        2.69768  -0.00228  -0.09365  -0.03075  -0.12379   2.57389
   A39        1.88791   0.00023  -0.00123   0.00182   0.00059   1.88850
   A40        1.94857  -0.00083   0.00436  -0.00108   0.00327   1.95184
   A41        1.88334   0.00085  -0.00208  -0.00079  -0.00289   1.88044
   A42        1.94123   0.00071  -0.00028  -0.00200  -0.00228   1.93895
   A43        1.87553   0.00006  -0.00349  -0.00017  -0.00365   1.87187
   A44        1.92469  -0.00096   0.00233   0.00228   0.00460   1.92929
   A45        1.86564   0.00215  -0.01543   0.01714   0.00134   1.86698
   A46        1.92029  -0.00228   0.01996  -0.01824   0.00167   1.92196
   A47        1.85407  -0.00103   0.00985  -0.00236   0.00719   1.86126
   A48        1.94141  -0.00184  -0.00496   0.00741   0.00296   1.94437
   A49        1.95447  -0.00357   0.02717   0.00504   0.03194   1.98641
   A50        1.92492   0.00640  -0.03483  -0.00927  -0.04397   1.88094
   A51        1.95198   0.00049  -0.01139  -0.00754  -0.01912   1.93286
   A52        1.95208   0.00078  -0.00950  -0.00350  -0.01316   1.93892
   A53        1.92170  -0.00056  -0.00203   0.00504   0.00303   1.92473
   A54        1.88725  -0.00015   0.00469  -0.00039   0.00397   1.89121
   A55        1.86842  -0.00035   0.00320   0.00459   0.00778   1.87620
   A56        1.87895  -0.00027   0.01687   0.00242   0.01933   1.89829
   A57        1.91951   0.00068  -0.00421   0.02373   0.01953   1.93904
   A58        2.07161   0.00877   0.05896   0.12331  -0.09087   1.98074
   A59        2.25457  -0.00423   0.25215  -0.14131  -0.19007   2.06451
   A60        1.61381   0.00025   0.43091  -0.12315   0.32173   1.93554
   A61        1.94219  -0.00190   0.06871   0.04247  -0.02413   1.91806
   A62        1.65851   0.00270   0.10761   0.03051   0.12282   1.78133
   A63        1.29248   0.00943   0.26172   0.20197   0.45614   1.74862
   A64        1.94117   0.00067  -0.05299  -0.01613  -0.03394   1.90723
   A65        1.85489  -0.00138  -0.04546   0.02589  -0.02646   1.82843
   A66        1.92730   0.00090   0.07112  -0.01441   0.04198   1.96927
   A67        1.97470   0.00043   0.03977  -0.00241   0.02129   1.99598
   A68        1.90660  -0.00074  -0.01664   0.00326  -0.01906   1.88754
   A69        1.85706   0.00013   0.00929   0.00448   0.01995   1.87702
   A70        2.01681   0.00105   0.01110   0.01493   0.00280   2.01961
   A71        2.13604   0.00084  -0.00009   0.03935   0.01243   2.14848
   A72        2.12734  -0.00204  -0.01573  -0.05532  -0.04037   2.08697
   A73        1.99069   0.00087  -0.01833   0.00672  -0.02829   1.96241
   A74        1.91849   0.00015  -0.00123   0.00307   0.00184   1.92034
   A75        2.99487   0.00086   0.02413  -0.00370   0.00305   2.99792
   A76        3.04468  -0.00033  -0.00510  -0.00875  -0.01238   3.03230
    D1       -1.35441   0.00013  -0.00271  -0.00260  -0.00531  -1.35971
    D2        0.87708   0.00016  -0.00232  -0.00333  -0.00565   0.87143
    D3        2.91327   0.00014  -0.00121  -0.00397  -0.00518   2.90809
    D4        2.75719  -0.00020  -0.00163   0.00488   0.00325   2.76045
    D5       -1.29451  -0.00017  -0.00124   0.00414   0.00291  -1.29160
    D6        0.74169  -0.00019  -0.00013   0.00351   0.00338   0.74507
    D7        0.69775   0.00001  -0.00075   0.00207   0.00132   0.69907
    D8        2.92924   0.00004  -0.00036   0.00133   0.00097   2.93021
    D9       -1.31775   0.00001   0.00075   0.00070   0.00144  -1.31631
   D10       -2.38256   0.00031   0.00352   0.01516   0.01867  -2.36389
   D11        0.79888   0.00019   0.00166   0.01137   0.01303   0.81190
   D12       -0.16966   0.00020   0.00487   0.00901   0.01389  -0.15577
   D13        3.01178   0.00007   0.00301   0.00522   0.00824   3.02002
   D14        1.81283   0.00030   0.00442   0.01000   0.01442   1.82725
   D15       -1.28891   0.00017   0.00257   0.00621   0.00877  -1.28014
   D16       -1.38760   0.00011   0.00274   0.00274   0.00482  -1.38279
   D17        0.64252  -0.00009   0.00571   0.00173   0.00733   0.64985
   D18        2.73899   0.00018   0.00557   0.00397   0.01032   2.74931
   D19        2.64734   0.00042   0.00207   0.01025   0.01165   2.65899
   D20       -1.60572   0.00021   0.00504   0.00923   0.01416  -1.59156
   D21        0.49074   0.00048   0.00490   0.01148   0.01716   0.50790
   D22        0.68891   0.00016   0.00057   0.00755   0.00746   0.69636
   D23        2.71903  -0.00005   0.00354   0.00654   0.00997   2.72900
   D24       -1.46768   0.00022   0.00340   0.00878   0.01296  -1.45472
   D25       -0.90064  -0.00005   0.00134  -0.00160  -0.00026  -0.90090
   D26       -2.97677  -0.00005   0.00214  -0.00192   0.00021  -2.97656
   D27        1.21744  -0.00004   0.00144  -0.00132   0.00012   1.21755
   D28        3.14052   0.00002   0.00088  -0.00004   0.00084   3.14135
   D29        1.06439   0.00002   0.00167  -0.00036   0.00131   1.06570
   D30       -1.02459   0.00002   0.00097   0.00024   0.00121  -1.02338
   D31        1.08267   0.00000   0.00004   0.00015   0.00019   1.08286
   D32       -0.99346   0.00000   0.00083  -0.00018   0.00066  -0.99280
   D33       -3.08243   0.00000   0.00014   0.00042   0.00056  -3.08187
   D34        0.91803   0.00000  -0.00146   0.00019  -0.00126   0.91677
   D35       -1.20476  -0.00001  -0.00129   0.00000  -0.00129  -1.20605
   D36        3.00004   0.00001  -0.00060   0.00010  -0.00050   2.99954
   D37       -3.12071   0.00002  -0.00195   0.00009  -0.00187  -3.12258
   D38        1.03967   0.00000  -0.00179  -0.00011  -0.00189   1.03778
   D39       -1.03871   0.00002  -0.00110  -0.00001  -0.00111  -1.03982
   D40       -1.07446   0.00001  -0.00199   0.00025  -0.00173  -1.07620
   D41        3.08592   0.00000  -0.00182   0.00006  -0.00176   3.08416
   D42        1.00754   0.00001  -0.00113   0.00016  -0.00097   1.00657
   D43        3.09571   0.00002  -0.00139   0.00154   0.00016   3.09586
   D44       -0.00621  -0.00011  -0.00327  -0.00211  -0.00538  -0.01159
   D45       -2.21499  -0.00255  -0.10519  -0.03443  -0.13810  -2.35309
   D46        1.35810  -0.00012  -0.00904   0.00023  -0.00982   1.34828
   D47        1.92104  -0.00259  -0.10612  -0.03340  -0.13532   1.78572
   D48       -0.78906  -0.00016  -0.00997   0.00126  -0.00704  -0.79609
   D49       -0.08570  -0.00254  -0.10667  -0.03742  -0.14162  -0.22732
   D50       -2.79579  -0.00010  -0.01052  -0.00276  -0.01334  -2.80914
   D51       -2.18994   0.00094   0.04996   0.02954   0.08116  -2.10878
   D52        1.93074   0.00078   0.07224   0.02858   0.10010   2.03084
   D53       -0.11941   0.00107   0.04551   0.01382   0.06138  -0.05803
   D54        1.88487   0.00107   0.05601   0.02792   0.08152   1.96639
   D55       -0.27763   0.00091   0.07830   0.02695   0.10047  -0.17716
   D56       -2.32778   0.00119   0.05157   0.01220   0.06175  -2.26603
   D57       -0.11080   0.00096   0.05428   0.02455   0.07870  -0.03211
   D58       -2.27331   0.00081   0.07656   0.02358   0.09765  -2.17566
   D59        1.95973   0.00109   0.04984   0.00883   0.05892   2.01865
   D60       -0.02317   0.00340   0.16669   0.06277   0.22544   0.20228
   D61       -2.17942   0.00337   0.18239   0.05848   0.23563  -1.94379
   D62        2.09662   0.00353   0.15994   0.04618   0.20614   2.30276
   D63        2.67844   0.00104   0.07053   0.02878   0.09663   2.77507
   D64        0.52219   0.00101   0.08624   0.02448   0.10682   0.62901
   D65       -1.48496   0.00116   0.06379   0.01219   0.07733  -1.40763
   D66       -3.13693   0.00029  -0.00049  -0.01243  -0.01827   3.12798
   D67        0.10157   0.00062   0.00461  -0.00367  -0.00589   0.09569
   D68       -1.31831  -0.00147  -0.05265  -0.05217  -0.08566  -1.40397
   D69       -1.01902  -0.00014   0.01103  -0.00967   0.00138  -1.01764
   D70       -3.11565   0.00236  -0.00075  -0.00245  -0.00322  -3.11887
   D71        1.00471  -0.00200   0.02827   0.00041   0.02867   1.03338
   D72       -3.12966  -0.00035   0.00979  -0.00986  -0.00004  -3.12970
   D73        1.05689   0.00215  -0.00199  -0.00264  -0.00464   1.05225
   D74       -1.10593  -0.00221   0.02703   0.00023   0.02725  -1.07868
   D75        1.07452  -0.00026   0.01281  -0.00985   0.00299   1.07751
   D76       -1.02211   0.00224   0.00103  -0.00263  -0.00161  -1.02372
   D77        3.09825  -0.00212   0.03005   0.00023   0.03028   3.12853
   D78       -3.09412   0.00057  -0.00368  -0.02661  -0.03015  -3.12427
   D79        1.06922  -0.00014   0.00537  -0.01821  -0.01289   1.05633
   D80       -1.01909   0.00007  -0.00834  -0.02236  -0.03063  -1.04973
   D81       -1.03015   0.00063  -0.01314  -0.01236  -0.02556  -1.05571
   D82        3.13320  -0.00008  -0.00409  -0.00395  -0.00830   3.12490
   D83        1.04488   0.00013  -0.01780  -0.00811  -0.02604   1.01884
   D84        1.14937  -0.00062  -0.00721  -0.00728  -0.01430   1.13507
   D85       -0.97048  -0.00134   0.00183   0.00112   0.00296  -0.96751
   D86       -3.05879  -0.00112  -0.01187  -0.00303  -0.01478  -3.07357
   D87        3.07379  -0.00639  -0.21996  -0.01599  -0.20887   2.86492
   D88       -0.26935   0.01136   0.71872   0.15706   0.84895   0.57960
   D89       -1.51477  -0.00218   0.12534  -0.03588   0.08957  -1.42520
   D90        1.04305  -0.00649  -0.22132  -0.03779  -0.23246   0.81060
   D91       -2.30009   0.01127   0.71737   0.13526   0.82536  -1.47473
   D92        2.73768  -0.00227   0.12398  -0.05768   0.06598   2.80366
   D93       -1.12898  -0.00626  -0.20899  -0.04418  -0.22600  -1.35498
   D94        1.81107   0.01149   0.72970   0.12887   0.83181   2.64288
   D95        0.56565  -0.00205   0.13632  -0.06407   0.07243   0.63808
   D96       -3.02231   0.00234   0.20579  -0.01362   0.19270  -2.82961
   D97        0.03762   0.00023   0.05125  -0.03061   0.02011   0.05773
   D98        2.93092   0.00809   0.57432   0.01861   0.57206  -2.78021
   D99       -1.26600   0.00709   0.50555   0.03880   0.52860  -0.73741
   D100       0.79910   0.00702   0.53089   0.04511   0.55405   1.35314
   D101      -0.04336  -0.00613  -0.28494  -0.10219  -0.38110  -0.42446
   D102       2.04291  -0.00713  -0.35371  -0.08200  -0.42456   1.61834
   D103      -2.17518  -0.00720  -0.32837  -0.07569  -0.39911  -2.57429
   D104       1.26262   0.00504   0.02917   0.12555   0.15681   1.41943
   D105      -2.93430   0.00405  -0.03959   0.14573   0.11334  -2.82095
   D106      -0.86920   0.00398  -0.01425   0.15205   0.13879  -0.73040
   D107       0.25164  -0.01253  -0.70265  -0.07771  -0.75480  -0.50315
   D108      -2.80874  -0.01059  -0.54882  -0.06566  -0.59130   2.88315
   D109      -3.07953   0.00521   0.16899   0.09458   0.26311  -2.81643
   D110       0.14327   0.00715   0.32282   0.10664   0.42660   0.56987
   D111       1.64637  -0.00206  -0.02981  -0.00643  -0.04553   1.60084
   D112      -1.41401  -0.00011   0.12402   0.00562   0.11797  -1.29604
   D113       3.06241  -0.00232  -0.02273  -0.03550  -0.04938   3.01303
   D114      -0.16596  -0.00440  -0.18717  -0.04993  -0.22620  -0.39216
         Item               Value     Threshold  Converged?
 Maximum Force            0.012643     0.000450     NO 
 RMS     Force            0.003045     0.000300     NO 
 Maximum Displacement     1.320439     0.001800     NO 
 RMS     Displacement     0.315859     0.001200     NO 
 Predicted change in Energy=-6.054779D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 15:46:29 2021, MaxMem=  4294967296 cpu:        11.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.817605    0.167478    0.065253
      2          6           0       -4.036077   -0.535847    0.699444
      3          6           0       -5.356314   -0.154546    0.038711
      4          1           0       -5.471090    0.923976   -0.017902
      5          1           0       -6.178891   -0.545282    0.629307
      6          1           0       -5.438974   -0.559510   -0.962503
      7          6           0       -3.865176   -2.049826    0.784194
      8          1           0       -2.937748   -2.343214    1.269626
      9          1           0       -3.887115   -2.504449   -0.202084
     10          1           0       -4.676753   -2.478644    1.362072
     11          6           0       -2.334337   -0.412074   -1.248118
     12          8           0       -1.165768   -0.601693   -1.491586
     13          7           0       -1.660896    0.219343    0.976479
     14          1           0       -1.791465    0.965749    1.641775
     15          1           0       -1.604655   -0.633607    1.515056
     16         29           0        0.100141    0.445434    0.016450
     17          1           0        4.532282   -1.585079   -0.019558
     18          1           0        4.565765    0.737199    0.800353
     19          1           0        4.328291    1.333519   -0.839746
     20          6           0        4.730491    0.512920   -0.249944
     21          6           0        4.094529   -0.819328   -0.654037
     22          1           0        3.937448   -0.367143   -2.755534
     23          6           0        4.356885   -1.137512   -2.111110
     24          1           0        3.919614   -2.087647   -2.386911
     25          8           0        2.886452   -2.009770    1.604515
     26          6           0        2.617887   -0.874125   -0.434091
     27          1           0        5.802232    0.490074   -0.419083
     28          7           0        1.912887    0.309506   -0.918756
     29          6           0        2.119920   -1.241485    0.918252
     30          8           0        0.963663   -1.036924    1.203981
     31          1           0        2.403940   -2.425914    2.325830
     32          1           0        5.424797   -1.176289   -2.301326
     33         17           0       -0.175943    2.691309   -0.383237
     34          1           0       -4.065294   -0.142910    1.713606
     35          1           0       -3.088524    1.195433   -0.160097
     36          8           0       -3.283626   -0.652468   -2.111583
     37          1           0       -2.906600   -0.978445   -2.932718
     38          1           0        2.187182   -1.629895   -0.999848
     39          1           0        2.375576    1.184232   -0.712091
     40          1           0        1.831756    0.238262   -1.918821
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543223   0.000000
     3  C    2.559189   1.524790   0.000000
     4  H    2.760468   2.169085   1.086089   0.000000
     5  H    3.482015   2.143983   1.085408   1.754589   0.000000
     6  H    2.907983   2.175028   1.083170   1.758986   1.755431
     7  C    2.555527   1.525950   2.524148   3.473589   2.764221
     8  H    2.787207   2.190436   3.486385   4.330136   3.761327
     9  H    2.890418   2.170331   2.781828   3.781137   3.127584
    10  H    3.484270   2.150350   2.759442   3.756744   2.555632
    11  C    1.514719   2.589253   3.294632   3.624594   4.280545
    12  O    2.396652   3.611595   4.483573   4.799501   5.443599
    13  N    1.473431   2.507697   3.830838   4.000360   4.595374
    14  H    2.043433   2.860255   4.066083   4.036820   4.749507
    15  H    2.053026   2.566436   4.060054   4.441322   4.660042
    16  Cu   2.931362   4.305542   5.489388   5.591851   6.386185
    17  H    7.556421   8.662253   9.991704  10.313235  10.781068
    18  H    7.441714   8.696120   9.991144  10.071886  10.822276
    19  H    7.296747   8.707829   9.837561   9.842308  10.774456
    20  C    7.562569   8.879975  10.112986  10.212496  10.995795
    21  C    7.019172   8.247365   9.499489   9.743965  10.356894
    22  H    7.339850   8.691514   9.707060   9.883430  10.669076
    23  C    7.610050   8.871472   9.996709  10.257697  10.902440
    24  H    7.515905   8.673332   9.780765  10.142357  10.651585
    25  O    6.296508   7.135335   8.592834   9.004866   9.234512
    26  C    5.556875   6.758296   8.020550   8.296862   8.866919
    27  H    8.639459   9.954694  11.186522  11.288800  12.071388
    28  N    4.833840   6.222810   7.346657   7.464062   8.282755
    29  C    5.204992   6.200169   7.605860   7.949153   8.332974
    30  O    4.128593   5.050053   6.486799   6.836971   7.182482
    31  H    6.253034   6.905889   8.403069   8.873046   8.948741
    32  H    8.680070   9.946000  11.079355  11.328967  11.984672
    33  Cl   3.680930   5.146587   5.925637   5.594239   6.894647
    34  H    2.090486   1.088015   2.114744   2.472373   2.409336
    35  H    1.086679   2.152672   2.646667   2.402193   3.633679
    36  O    2.372363   2.912328   3.027826   3.413748   3.988299
    37  H    3.210746   3.829387   3.938185   4.323421   4.856289
    38  H    5.423365   6.543201   7.756262   8.132380   8.591956
    39  H    5.348569   6.786781   7.882777   7.881612   8.830033
    40  H    5.055504   6.471941   7.460200   7.577285   8.442593
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783672   0.000000
     8  H    3.797385   1.087127   0.000000
     9  H    2.601786   1.086235   1.758757   0.000000
    10  H    3.109294   1.084659   1.746719   1.752364   0.000000
    11  C    3.121231   3.025887   3.229928   2.807728   4.070714
    12  O    4.306042   3.816159   3.714445   3.562166   4.898299
    13  N    4.317422   3.169378   2.878017   3.710000   4.064875
    14  H    4.734237   3.758912   3.521604   4.453520   4.501885
    15  H    4.565719   2.765826   2.181772   3.414417   3.586831
    16  Cu   5.714022   4.747578   4.309962   4.964653   5.760178
    17  H   10.068112   8.448628   7.618274   8.471411   9.354875
    18  H   10.241284   8.879670   8.124768   9.108476   9.802108
    19  H    9.949778   9.012054   8.412083   9.090078  10.023543
    20  C   10.250652   9.028987   8.322769   9.130714  10.002215
    21  C    9.542030   8.181659   7.448196   8.170101   9.151690
    22  H    9.548258   8.731668   8.208232   8.503644   9.778424
    23  C    9.879890   8.764553   8.129868   8.571840   9.770785
    24  H    9.588916   8.405968   7.775538   8.117402   9.386442
    25  O    8.832075   6.801398   5.843341   7.027782   7.581602
    26  C    8.080297   6.700493   5.993826   6.710204   7.681957
    27  H   11.303169  10.067659   9.341654  10.143851  11.036074
    28  N    7.403172   6.469351   5.945973   6.486292   7.509948
    29  C    7.819156   6.040924   5.188186   6.239768   6.922594
    30  O    6.776085   4.951755   4.114815   5.259344   5.823903
    31  H    8.706773   6.466832   5.445736   6.780405   7.146176
    32  H   10.963320   9.827874   9.167637   9.637559  10.823952
    33  Cl   6.213120   6.119779   5.975444   6.387606   7.073317
    34  H    3.036793   2.130771   2.511935   3.046060   2.439900
    35  H    3.041101   3.467937   3.819537   3.785319   4.282326
    36  O    2.444290   3.267466   3.796160   2.727677   4.164374
    37  H    3.235764   3.985242   4.418513   3.278179   4.881522
    38  H    7.700998   6.323780   5.650154   6.188567   7.308396
    39  H    8.010651   7.186446   6.678435   7.286136   8.213049
    40  H    7.376618   6.707956   6.291135   6.570779   7.778594
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208629   0.000000
    13  N    2.408535   2.647753   0.000000
    14  H    3.247242   3.558977   1.008360   0.000000
    15  H    2.866468   3.038674   1.010322   1.615207   0.000000
    16  Cu   2.874219   2.230061   2.018421   2.547661   2.513261
    17  H    7.073595   5.966715   6.527134   7.018299   6.397057
    18  H    7.288928   6.316335   6.250640   6.416743   6.361131
    19  H    6.899600   5.861282   6.356919   6.613971   6.679411
    20  C    7.194704   6.127798   6.514609   6.805848   6.675614
    21  C    6.469089   5.331002   6.071436   6.565225   6.100833
    22  H    6.450550   5.262641   6.753764   7.343933   7.001703
    23  C    6.785533   5.583064   6.898401   7.504002   6.995924
    24  H    6.573910   5.373153   6.912068   7.626923   6.917885
    25  O    6.160096   5.290464   5.103111   5.544186   4.698071
    26  C    5.039906   3.938091   4.636093   5.209293   4.656918
    27  H    8.228300   7.134090   7.597313   7.882742   7.737282
    28  N    4.320656   3.261370   4.046229   4.550735   4.380183
    29  C    5.022099   4.124609   4.053637   4.549098   3.820752
    30  O    4.156925   3.462656   2.918608   3.434107   2.618337
    31  H    6.267369   5.535636   5.033987   5.438081   4.465261
    32  H    7.867492   6.664937   7.930879   8.497694   8.017011
    33  Cl   3.877844   3.612763   3.188186   3.112577   4.086538
    34  H    3.440998   4.346376   2.540810   2.530728   2.516933
    35  H    2.082467   2.949494   2.069463   2.232008   2.890223
    36  O    1.305569   2.207328   3.595752   4.351191   3.996475
    37  H    1.867120   2.291135   4.274142   5.094055   4.647221
    38  H    4.689228   3.541367   4.704599   5.435546   4.657828
    39  H    5.001880   4.042062   4.480557   4.790892   4.909884
    40  H    4.269556   3.142166   4.536710   5.131745   4.935644
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.875259   0.000000
    18  H    4.543284   2.462996   0.000000
    19  H    4.404432   3.038508   1.761226   0.000000
    20  C    4.638498   2.119897   1.086536   1.087664   0.000000
    21  C    4.243149   1.086538   2.181763   2.173449   1.530563
    22  H    4.803030   3.053319   3.776068   2.591381   2.771535
    23  C    5.015187   2.146083   3.469120   2.779061   2.515441
    24  H    5.175038   2.496457   4.307658   3.776918   3.462239
    25  O    4.038998   2.350901   3.318525   4.385305   3.633657
    26  C    2.878067   2.083795   2.813262   2.822008   2.533949
    27  H    5.718874   2.465492   1.754123   1.749531   1.085246
    28  N    2.044293   3.355479   3.189987   2.624695   2.903030
    29  C    2.781807   2.610945   3.148213   3.820746   3.355250
    30  O    2.086453   3.812160   4.035538   4.595274   4.324918
    31  H    4.345730   3.276841   4.123814   5.278004   4.547988
    32  H    6.029431   2.483980   3.744301   3.104461   2.746571
    33  Cl   2.297808   6.370803   5.263385   4.726534   5.369939
    34  H    4.536225   8.888308   8.723749   8.896725   9.036121
    35  H    3.280434   8.113426   7.727909   7.449170   7.849261
    36  O    4.145334   8.144614   8.486665   7.968877   8.309627
    37  H    4.445842   8.011958   8.527338   7.878411   8.230833
    38  H    3.113775   2.542139   3.808085   3.659481   3.409169
    39  H    2.500840   3.577718   2.698936   1.962569   2.491960
    40  H    2.605126   3.771553   3.888142   2.932009   3.356077
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.155327   0.000000
    23  C    1.514310   1.088429   0.000000
    24  H    2.154549   1.759640   1.081678   0.000000
    25  O    2.824476   4.776279   4.090095   4.123709   0.000000
    26  C    1.493938   2.717971   2.430201   2.642089   2.348986
    27  H    2.164714   3.109862   2.756995   3.749832   4.341192
    28  N    2.470608   2.816106   3.080372   3.453806   3.562831
    29  C    2.559178   4.191012   3.767208   3.857330   1.284053
    30  O    3.647177   4.996975   4.744882   4.768246   2.191797
    31  H    3.784021   5.693017   5.016015   4.962018   0.962438
    32  H    2.147229   1.753064   1.085414   1.761668   4.732175
    33  Cl   5.534875   5.648177   6.179963   6.605052   5.952274
    34  H    8.523262   9.168825   9.303267   9.184498   7.198877
    35  H    7.476596   7.651288   8.042586   8.053031   7.006248
    36  O    7.522596   7.255341   7.655891   7.349980   7.329496
    37  H    7.364341   6.873578   7.311536   6.937250   7.430314
    38  H    2.101090   2.782158   2.486957   2.266010   2.723232
    39  H    2.640535   3.003642   3.357579   3.986762   3.978607
    40  H    2.799699   2.345323   2.882014   3.160397   4.310444
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464292   0.000000
    28  N    1.460447   3.925466   0.000000
    29  C    1.487197   4.283244   2.413096   0.000000
    30  O    2.333718   5.327083   2.686989   1.208477   0.000000
    31  H    3.173481   5.252230   4.272118   1.861402   2.293956
    32  H    3.384762   2.542058   4.056180   4.614341   5.675237
    33  Cl   4.529943   6.370659   3.212939   4.736214   4.209238
    34  H    7.057775  10.115191   6.547721   6.332166   5.133165
    35  H    6.076287   8.922452   5.135615   5.850580   4.823313
    36  O    6.139297   9.312506   5.417746   6.222953   5.401873
    37  H    6.064155   9.182519   5.379806   6.337591   5.665212
    38  H    1.037678   4.230856   1.960380   1.958186   2.589493
    39  H    2.091132   3.508515   1.010910   2.933851   3.255514
    40  H    2.014902   4.251741   1.005876   3.212735   3.483041
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.665484   0.000000
    33  Cl   6.338833   7.071469   0.000000
    34  H    6.887519  10.356128   5.249437   0.000000
    35  H    7.032862   9.093215   3.281853   2.501201   0.000000
    36  O    7.428604   8.726226   4.881159   3.937350   2.694643
    37  H    7.612445   8.357630   5.236739   4.860968   3.527927
    38  H    3.426480   3.518772   4.963604   6.976203   6.043238
    39  H    4.718360   4.170789   2.981556   7.009288   5.491922
    40  H    5.044035   3.880362   3.522260   6.936499   5.312103
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960558   0.000000
    38  H    5.667544   5.486983   0.000000
    39  H    6.112169   6.124520   2.835068   0.000000
    40  H    5.195930   4.996037   2.112072   1.626898   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.51D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.791055    0.184371   -0.215602
      2          6           0        4.020470   -0.708846   -0.484372
      3          6           0        5.320320   -0.109493    0.041127
      4          1           0        5.452712    0.910527   -0.307613
      5          1           0        6.158280   -0.695878   -0.322310
      6          1           0        5.355726   -0.107275    1.123716
      7          6           0        3.825060   -2.142672   -0.000138
      8          1           0        2.912324   -2.595376   -0.379369
      9          1           0        3.799476   -2.191945    1.084677
     10          1           0        4.650821   -2.759510   -0.337948
     11          6           0        2.245472    0.143825    1.196867
     12          8           0        1.064862    0.062576    1.442519
     13          7           0        1.672523   -0.108587   -1.128871
     14          1           0        1.843152    0.331617   -2.019879
     15          1           0        1.621887   -1.101521   -1.308506
     16         29           0       -0.120686    0.466663   -0.402572
     17          1           0       -4.587608   -1.390630    0.201768
     18          1           0       -4.545569    0.451219   -1.432912
     19          1           0       -4.362276    1.621359   -0.129419
     20          6           0       -4.755912    0.639839   -0.383750
     21          6           0       -4.161239   -0.443145    0.519649
     22          1           0       -4.079214    0.767631    2.300865
     23          6           0       -4.486976   -0.187921    1.976320
     24          1           0       -4.078646   -0.964921    2.608431
     25          8           0       -2.886857   -2.399928   -1.069254
     26          6           0       -2.678309   -0.580086    0.401262
     27          1           0       -5.833753    0.684817   -0.265452
     28          7           0       -1.971275    0.697365    0.434825
     29          6           0       -2.134029   -1.431298   -0.690045
     30          8           0       -0.963768   -1.352116   -0.980968
     31          1           0       -2.383928   -3.058378   -1.558941
     32          1           0       -5.562123   -0.149760    2.120289
     33         17           0        0.180878    2.696877   -0.866394
     34          1           0        4.097124   -0.727333   -1.569527
     35          1           0        3.071817    1.220828   -0.382337
     36          8           0        3.155183    0.244619    2.127876
     37          1           0        2.739943    0.253116    2.994002
     38          1           0       -2.284429   -1.067732    1.228207
     39          1           0       -2.409136    1.430645   -0.106024
     40          1           0       -1.931172    1.008246    1.390614
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5873328      0.1785470      0.1657496
 Leave Link  202 at Tue Aug  3 15:46:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2157.7395217676 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    368.868 Ang**2
 GePol: Cavity volume                                =    398.533 Ang**3
 Leave Link  301 at Tue Aug  3 15:46:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.05D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 15:46:31 2021, MaxMem=  4294967296 cpu:        22.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 15:46:31 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997391    0.072163   -0.000249    0.002017 Ang=   8.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74885200396    
 Leave Link  401 at Tue Aug  3 15:46:37 2021, MaxMem=  4294967296 cpu:        97.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2746.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.68D-15 for   2038   1511.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for   2746.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-13 for   2487   2326.
 E= -2904.59941392662    
 DIIS: error= 1.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.59941392662     IErMin= 1 ErrMin= 1.80D-02
 ErrMax= 1.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D+00 BMatP= 1.34D+00
 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.00D-02 MaxDP=3.59D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.96D-02    CP:  8.74D-01
 E= -2903.67978662318     Delta-E=        0.919627303438 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.80D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.59941392662     IErMin= 1 ErrMin= 1.80D-02
 ErrMax= 5.80D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D+01 BMatP= 1.34D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D+00 0.851D-01
 Coeff:      0.915D+00 0.851D-01
 Gap=     0.535 Goal=   None    Shift=    0.000
 Gap=     0.398 Goal=   None    Shift=    0.000
 RMSDP=3.23D-02 MaxDP=7.00D+00 DE= 9.20D-01 OVMax= 2.05D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.98D-03    CP:  9.67D-01  1.01D+00
 E= -2905.05377213785     Delta-E=       -1.373985514670 Rises=F Damp=F
 DIIS: error= 1.19D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.05377213785     IErMin= 3 ErrMin= 1.19D-02
 ErrMax= 1.19D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.71D-01 BMatP= 1.34D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-01 0.105D+00 0.837D+00
 Coeff:      0.578D-01 0.105D+00 0.837D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.313 Goal=   None    Shift=    0.000
 RMSDP=3.25D-03 MaxDP=6.46D-01 DE=-1.37D+00 OVMax= 4.61D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.69D-03    CP:  8.92D-01  9.70D-01  8.23D-01
 E= -2905.08583052294     Delta-E=       -0.032058385091 Rises=F Damp=F
 DIIS: error= 5.48D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08583052294     IErMin= 4 ErrMin= 5.48D-03
 ErrMax= 5.48D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-02 BMatP= 3.71D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-01 0.201D-01 0.383D+00 0.634D+00
 Coeff:     -0.364D-01 0.201D-01 0.383D+00 0.634D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.05D-04 MaxDP=1.99D-01 DE=-3.21D-02 OVMax= 1.41D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.16D-04    CP:  9.02D-01  9.90D-01  8.35D-01  9.41D-01
 E= -2905.09433599812     Delta-E=       -0.008505475175 Rises=F Damp=F
 DIIS: error= 8.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09433599812     IErMin= 5 ErrMin= 8.14D-04
 ErrMax= 8.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-03 BMatP= 9.15D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-01-0.200D-02 0.112D+00 0.239D+00 0.666D+00
 Coeff:     -0.149D-01-0.200D-02 0.112D+00 0.239D+00 0.666D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=5.82D-02 DE=-8.51D-03 OVMax= 6.85D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.00D-04    CP:  9.06D-01  9.95D-01  8.48D-01  9.20D-01  8.97D-01
 E= -2905.09516586003     Delta-E=       -0.000829861914 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09516586003     IErMin= 6 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.43D-04 BMatP= 4.47D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.391D-02-0.257D-02 0.186D-01 0.345D-01 0.289D+00 0.664D+00
 Coeff:     -0.391D-02-0.257D-02 0.186D-01 0.345D-01 0.289D+00 0.664D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=3.98D-02 DE=-8.30D-04 OVMax= 2.76D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  9.08D-01  1.00D+00  8.60D-01  9.04D-01  8.77D-01
                    CP:  9.52D-01
 E= -2905.09532259004     Delta-E=       -0.000156730006 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09532259004     IErMin= 7 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.77D-05 BMatP= 6.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-03-0.312D-03-0.126D-01-0.308D-01-0.189D-01 0.229D+00
 Coeff-Com:  0.833D+00
 Coeff:      0.761D-03-0.312D-03-0.126D-01-0.308D-01-0.189D-01 0.229D+00
 Coeff:      0.833D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.22D-05 MaxDP=2.35D-02 DE=-1.57D-04 OVMax= 3.39D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.45D-05    CP:  9.10D-01  1.00D+00  8.64D-01  8.99D-01  9.09D-01
                    CP:  1.00D+00  1.16D+00
 E= -2905.09538704957     Delta-E=       -0.000064459533 Rises=F Damp=F
 DIIS: error= 2.32D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09538704957     IErMin= 8 ErrMin= 2.32D-04
 ErrMax= 2.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-05 BMatP= 8.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-03 0.134D-03-0.503D-02-0.784D-02-0.342D-01-0.384D-01
 Coeff-Com:  0.186D+00 0.899D+00
 Coeff:      0.534D-03 0.134D-03-0.503D-02-0.784D-02-0.342D-01-0.384D-01
 Coeff:      0.186D+00 0.899D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=3.25D-03 DE=-6.45D-05 OVMax= 3.18D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  9.10D-01  1.00D+00  8.65D-01  8.96D-01  9.01D-01
                    CP:  1.03D+00  1.25D+00  1.15D+00
 E= -2905.09542552641     Delta-E=       -0.000038476844 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09542552641     IErMin= 9 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-05 BMatP= 2.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.565D-04 0.408D-02 0.906D-02-0.513D-02-0.112D+00
 Coeff-Com: -0.284D+00 0.236D+00 0.115D+01
 Coeff:     -0.124D-04 0.565D-04 0.408D-02 0.906D-02-0.513D-02-0.112D+00
 Coeff:     -0.284D+00 0.236D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.90D-05 MaxDP=5.93D-03 DE=-3.85D-05 OVMax= 4.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.90D-06    CP:  9.10D-01  1.00D+00  8.67D-01  8.91D-01  8.85D-01
                    CP:  1.05D+00  1.41D+00  1.50D+00  1.89D+00
 E= -2905.09547046621     Delta-E=       -0.000044939801 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09547046621     IErMin=10 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-05 BMatP= 2.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-03-0.249D-04 0.557D-02 0.559D-02 0.270D-01 0.219D-01
 Coeff-Com: -0.169D+00-0.710D+00-0.129D+00 0.195D+01
 Coeff:     -0.570D-03-0.249D-04 0.557D-02 0.559D-02 0.270D-01 0.219D-01
 Coeff:     -0.169D+00-0.710D+00-0.129D+00 0.195D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.11D-05 MaxDP=7.69D-03 DE=-4.49D-05 OVMax= 8.61D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  9.11D-01  1.01D+00  8.70D-01  8.86D-01  8.72D-01
                    CP:  1.06D+00  1.57D+00  2.07D+00  3.00D+00  2.43D+00
 E= -2905.09553214114     Delta-E=       -0.000061674923 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09553214114     IErMin=11 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-06 BMatP= 1.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-03-0.629D-05-0.224D-02-0.465D-02 0.180D-01 0.111D+00
 Coeff-Com:  0.158D+00-0.480D+00-0.856D+00 0.632D+00 0.142D+01
 Coeff:     -0.180D-03-0.629D-05-0.224D-02-0.465D-02 0.180D-01 0.111D+00
 Coeff:      0.158D+00-0.480D+00-0.856D+00 0.632D+00 0.142D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=4.53D-03 DE=-6.17D-05 OVMax= 8.63D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  9.11D-01  1.01D+00  8.71D-01  8.84D-01  8.58D-01
                    CP:  1.09D+00  1.66D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00
 E= -2905.09556687834     Delta-E=       -0.000034737202 Rises=F Damp=F
 DIIS: error= 6.06D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09556687834     IErMin=12 ErrMin= 6.06D-05
 ErrMax= 6.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-06 BMatP= 7.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-03-0.175D-04-0.450D-02-0.293D-02 0.613D-04 0.482D-01
 Coeff-Com:  0.146D+00 0.878D-01-0.204D+00-0.723D+00 0.562D+00 0.109D+01
 Coeff:      0.187D-03-0.175D-04-0.450D-02-0.293D-02 0.613D-04 0.482D-01
 Coeff:      0.146D+00 0.878D-01-0.204D+00-0.723D+00 0.562D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=3.59D-03 DE=-3.47D-05 OVMax= 4.90D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.11D-01  1.01D+00  8.70D-01  8.85D-01  8.55D-01
                    CP:  1.10D+00  1.65D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00
 E= -2905.09557510242     Delta-E=       -0.000008224079 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09557510242     IErMin=13 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-07 BMatP= 3.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D-04 0.699D-05-0.531D-03 0.429D-03-0.193D-02-0.771D-02
 Coeff-Com: -0.155D-02 0.595D-01 0.115D+00-0.187D+00-0.167D+00 0.145D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.580D-04 0.699D-05-0.531D-03 0.429D-03-0.193D-02-0.771D-02
 Coeff:     -0.155D-02 0.595D-01 0.115D+00-0.187D+00-0.167D+00 0.145D+00
 Coeff:      0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.93D-06 MaxDP=2.25D-03 DE=-8.22D-06 OVMax= 1.29D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  9.10D-01  1.00D+00  8.70D-01  8.86D-01  8.54D-01
                    CP:  1.10D+00  1.64D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  1.39D+00
 E= -2905.09557594692     Delta-E=       -0.000000844501 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09557594692     IErMin=14 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-07 BMatP= 4.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04 0.138D-04 0.729D-03 0.717D-03-0.734D-03-0.135D-01
 Coeff-Com: -0.318D-01 0.493D-03 0.902D-01 0.929D-01-0.202D+00-0.205D+00
 Coeff-Com:  0.506D+00 0.762D+00
 Coeff:     -0.136D-04 0.138D-04 0.729D-03 0.717D-03-0.734D-03-0.135D-01
 Coeff:     -0.318D-01 0.493D-03 0.902D-01 0.929D-01-0.202D+00-0.205D+00
 Coeff:      0.506D+00 0.762D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=9.19D-04 DE=-8.45D-07 OVMax= 3.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.10D-01  1.00D+00  8.70D-01  8.86D-01  8.54D-01
                    CP:  1.11D+00  1.63D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.85D+00  1.53D+00  1.34D+00
 E= -2905.09557612661     Delta-E=       -0.000000179687 Rises=F Damp=F
 DIIS: error= 7.76D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09557612661     IErMin=15 ErrMin= 7.76D-06
 ErrMax= 7.76D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04 0.552D-05 0.315D-03 0.693D-04 0.292D-03-0.206D-02
 Coeff-Com: -0.959D-02-0.160D-01 0.174D-02 0.719D-01-0.263D-01-0.950D-01
 Coeff-Com: -0.315D-01 0.243D+00 0.863D+00
 Coeff:     -0.150D-04 0.552D-05 0.315D-03 0.693D-04 0.292D-03-0.206D-02
 Coeff:     -0.959D-02-0.160D-01 0.174D-02 0.719D-01-0.263D-01-0.950D-01
 Coeff:     -0.315D-01 0.243D+00 0.863D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.40D-07 MaxDP=1.15D-04 DE=-1.80D-07 OVMax= 1.20D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.14D-07    CP:  9.10D-01  1.00D+00  8.70D-01  8.86D-01  8.54D-01
                    CP:  1.11D+00  1.63D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.56D+00  1.47D+00  1.25D+00
 E= -2905.09557620183     Delta-E=       -0.000000075229 Rises=F Damp=F
 DIIS: error= 7.46D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09557620183     IErMin=16 ErrMin= 7.46D-06
 ErrMax= 7.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-08 BMatP= 5.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-05-0.463D-05-0.185D-03-0.171D-03 0.378D-03 0.404D-02
 Coeff-Com:  0.848D-02-0.108D-02-0.272D-01-0.218D-01 0.625D-01 0.526D-01
 Coeff-Com: -0.188D+00-0.252D+00 0.170D+00 0.119D+01
 Coeff:      0.177D-05-0.463D-05-0.185D-03-0.171D-03 0.378D-03 0.404D-02
 Coeff:      0.848D-02-0.108D-02-0.272D-01-0.218D-01 0.625D-01 0.526D-01
 Coeff:     -0.188D+00-0.252D+00 0.170D+00 0.119D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.81D-04 DE=-7.52D-08 OVMax= 1.52D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  9.10D-01  1.00D+00  8.70D-01  8.87D-01  8.54D-01
                    CP:  1.11D+00  1.63D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00  1.58D+00  1.58D+00  1.59D+00
                    CP:  1.70D+00
 E= -2905.09557628294     Delta-E=       -0.000000081103 Rises=F Damp=F
 DIIS: error= 6.30D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09557628294     IErMin=17 ErrMin= 6.30D-06
 ErrMax= 6.30D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-08 BMatP= 3.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.884D-05-0.665D-05-0.230D-03 0.170D-04-0.276D-03 0.119D-02
 Coeff-Com:  0.792D-02 0.180D-01-0.818D-03-0.639D-01 0.226D-01 0.791D-01
 Coeff-Com:  0.638D-02-0.244D+00-0.758D+00 0.601D-01 0.187D+01
 Coeff:      0.884D-05-0.665D-05-0.230D-03 0.170D-04-0.276D-03 0.119D-02
 Coeff:      0.792D-02 0.180D-01-0.818D-03-0.639D-01 0.226D-01 0.791D-01
 Coeff:      0.638D-02-0.244D+00-0.758D+00 0.601D-01 0.187D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=3.10D-04 DE=-8.11D-08 OVMax= 2.81D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.17D-07    CP:  9.10D-01  1.00D+00  8.70D-01  8.87D-01  8.54D-01
                    CP:  1.11D+00  1.63D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00  1.60D+00  1.72D+00  2.10D+00
                    CP:  3.00D+00  2.89D+00
 E= -2905.09557639266     Delta-E=       -0.000000109722 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09557639266     IErMin=18 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-08 BMatP= 2.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-05 0.219D-05 0.885D-04 0.277D-04-0.697D-03-0.318D-02
 Coeff-Com: -0.344D-02 0.819D-02 0.148D-01-0.106D-02-0.396D-01-0.168D-01
 Coeff-Com:  0.163D+00 0.162D+00-0.310D+00-0.104D+01 0.508D+00 0.156D+01
 Coeff:      0.428D-05 0.219D-05 0.885D-04 0.277D-04-0.697D-03-0.318D-02
 Coeff:     -0.344D-02 0.819D-02 0.148D-01-0.106D-02-0.396D-01-0.168D-01
 Coeff:      0.163D+00 0.162D+00-0.310D+00-0.104D+01 0.508D+00 0.156D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=3.20D-04 DE=-1.10D-07 OVMax= 2.90D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.10D-01  1.00D+00  8.70D-01  8.86D-01  8.54D-01
                    CP:  1.10D+00  1.64D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00  1.61D+00  1.72D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00
 E= -2905.09557645200     Delta-E=       -0.000000059339 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09557645200     IErMin=19 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-05 0.333D-05 0.117D-03 0.447D-04-0.157D-03-0.184D-02
 Coeff-Com: -0.423D-02-0.966D-03 0.752D-02 0.158D-01-0.226D-01-0.280D-01
 Coeff-Com:  0.614D-01 0.132D+00 0.120D+00-0.407D+00-0.411D+00 0.574D+00
 Coeff-Com:  0.966D+00
 Coeff:     -0.281D-05 0.333D-05 0.117D-03 0.447D-04-0.157D-03-0.184D-02
 Coeff:     -0.423D-02-0.966D-03 0.752D-02 0.158D-01-0.226D-01-0.280D-01
 Coeff:      0.614D-01 0.132D+00 0.120D+00-0.407D+00-0.411D+00 0.574D+00
 Coeff:      0.966D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.40D-07 MaxDP=1.45D-04 DE=-5.93D-08 OVMax= 1.17D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  9.10D-01  1.00D+00  8.70D-01  8.86D-01  8.54D-01
                    CP:  1.10D+00  1.64D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.88D+00  1.60D+00  1.72D+00  2.45D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00  1.40D+00
 E= -2905.09557645985     Delta-E=       -0.000000007854 Rises=F Damp=F
 DIIS: error= 3.75D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09557645985     IErMin=20 ErrMin= 3.75D-07
 ErrMax= 3.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-10 BMatP= 2.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-06-0.321D-06-0.460D-05-0.106D-04 0.142D-03 0.518D-03
 Coeff-Com:  0.193D-03-0.261D-02-0.249D-02 0.367D-02 0.521D-02-0.144D-02
 Coeff-Com: -0.242D-01-0.934D-02 0.942D-01 0.133D+00-0.207D+00-0.188D+00
 Coeff-Com:  0.209D+00 0.989D+00
 Coeff:     -0.688D-06-0.321D-06-0.460D-05-0.106D-04 0.142D-03 0.518D-03
 Coeff:      0.193D-03-0.261D-02-0.249D-02 0.367D-02 0.521D-02-0.144D-02
 Coeff:     -0.242D-01-0.934D-02 0.942D-01 0.133D+00-0.207D+00-0.188D+00
 Coeff:      0.209D+00 0.989D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=4.66D-05 DE=-7.85D-09 OVMax= 2.90D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09557646053     Delta-E=       -0.000000000672 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09557646053     IErMin=20 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-11 BMatP= 3.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-06-0.616D-05 0.143D-05 0.361D-04 0.183D-03 0.279D-03
 Coeff-Com: -0.311D-03-0.766D-03-0.332D-03 0.239D-02 0.130D-02-0.105D-01
 Coeff-Com: -0.120D-01 0.854D-02 0.639D-01-0.550D-02-0.929D-01-0.489D-01
 Coeff-Com:  0.214D+00 0.880D+00
 Coeff:     -0.272D-06-0.616D-05 0.143D-05 0.361D-04 0.183D-03 0.279D-03
 Coeff:     -0.311D-03-0.766D-03-0.332D-03 0.239D-02 0.130D-02-0.105D-01
 Coeff:     -0.120D-01 0.854D-02 0.639D-01-0.550D-02-0.929D-01-0.489D-01
 Coeff:      0.214D+00 0.880D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=9.97D-06 DE=-6.72D-10 OVMax= 4.88D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.68D-08    CP:  1.00D+00
 E= -2905.09557646048     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09557646053     IErMin=20 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-11 BMatP= 4.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-05-0.414D-06-0.137D-04-0.771D-05 0.135D-03 0.349D-03
 Coeff-Com:  0.330D-04-0.822D-03-0.394D-04 0.866D-03 0.132D-02-0.236D-02
 Coeff-Com: -0.191D-01-0.641D-02 0.460D-01 0.111D-01-0.699D-01-0.164D+00
 Coeff-Com:  0.325D+00 0.878D+00
 Coeff:     -0.271D-05-0.414D-06-0.137D-04-0.771D-05 0.135D-03 0.349D-03
 Coeff:      0.330D-04-0.822D-03-0.394D-04 0.866D-03 0.132D-02-0.236D-02
 Coeff:     -0.191D-01-0.641D-02 0.460D-01 0.111D-01-0.699D-01-0.164D+00
 Coeff:      0.325D+00 0.878D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=4.58D-06 DE= 4.73D-11 OVMax= 2.83D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.35D+00
 E= -2905.09557646058     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09557646058     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.591D-05-0.173D-04-0.210D-04 0.372D-04 0.928D-04
 Coeff-Com: -0.629D-04-0.327D-03-0.318D-04 0.216D-02 0.195D-02-0.217D-02
 Coeff-Com: -0.123D-01 0.792D-03 0.201D-01 0.103D-01-0.438D-01-0.195D+00
 Coeff-Com: -0.240D-02 0.122D+01
 Coeff:     -0.102D-05-0.591D-05-0.173D-04-0.210D-04 0.372D-04 0.928D-04
 Coeff:     -0.629D-04-0.327D-03-0.318D-04 0.216D-02 0.195D-02-0.217D-02
 Coeff:     -0.123D-01 0.792D-03 0.201D-01 0.103D-01-0.438D-01-0.195D+00
 Coeff:     -0.240D-02 0.122D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.26D-08 MaxDP=5.12D-06 DE=-1.04D-10 OVMax= 2.35D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.49D+00  1.12D+00
 E= -2905.09557646065     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09557646065     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-12 BMatP= 6.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-05 0.137D-04-0.149D-04-0.882D-04-0.742D-04 0.119D-03
 Coeff-Com:  0.248D-03-0.225D-04-0.134D-02-0.496D-03 0.705D-02 0.724D-02
 Coeff-Com: -0.157D-01-0.112D-01 0.221D-01 0.730D-01-0.906D-01-0.338D+00
 Coeff-Com: -0.200D+00 0.155D+01
 Coeff:      0.509D-05 0.137D-04-0.149D-04-0.882D-04-0.742D-04 0.119D-03
 Coeff:      0.248D-03-0.225D-04-0.134D-02-0.496D-03 0.705D-02 0.724D-02
 Coeff:     -0.157D-01-0.112D-01 0.221D-01 0.730D-01-0.906D-01-0.338D+00
 Coeff:     -0.200D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.89D-06 DE=-6.91D-11 OVMax= 2.99D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.21D-09    CP:  1.00D+00  1.64D+00  1.34D+00  1.71D+00
 E= -2905.09557646053     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 8.87D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09557646065     IErMin=20 ErrMin= 8.87D-08
 ErrMax= 8.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-12 BMatP= 4.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-05 0.247D-04 0.590D-06-0.766D-04 0.109D-03 0.159D-03
 Coeff-Com: -0.983D-04-0.157D-02-0.123D-02 0.101D-02 0.811D-02 0.184D-02
 Coeff-Com: -0.147D-01-0.118D-01 0.270D-01 0.184D+00 0.292D-01-0.115D+01
 Coeff-Com:  0.121D-02 0.193D+01
 Coeff:      0.740D-05 0.247D-04 0.590D-06-0.766D-04 0.109D-03 0.159D-03
 Coeff:     -0.983D-04-0.157D-02-0.123D-02 0.101D-02 0.811D-02 0.184D-02
 Coeff:     -0.147D-01-0.118D-01 0.270D-01 0.184D+00 0.292D-01-0.115D+01
 Coeff:      0.121D-02 0.193D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=4.11D-06 DE= 1.26D-10 OVMax= 4.88D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.12D-09    CP:  1.00D+00  1.88D+00  1.72D+00  2.68D+00  2.26D+00
 E= -2905.09557646060     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 5.01D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09557646065     IErMin=20 ErrMin= 5.01D-08
 ErrMax= 5.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 2.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-04 0.162D-04-0.408D-05-0.175D-04-0.652D-04 0.184D-04
 Coeff-Com:  0.453D-03-0.274D-04-0.440D-02-0.216D-02 0.106D-01 0.315D-02
 Coeff-Com: -0.190D-01-0.410D-01 0.130D+00 0.256D+00-0.246D+00-0.117D+01
 Coeff-Com:  0.652D+00 0.143D+01
 Coeff:      0.178D-04 0.162D-04-0.408D-05-0.175D-04-0.652D-04 0.184D-04
 Coeff:      0.453D-03-0.274D-04-0.440D-02-0.216D-02 0.106D-01 0.315D-02
 Coeff:     -0.190D-01-0.410D-01 0.130D+00 0.256D+00-0.246D+00-0.117D+01
 Coeff:      0.652D+00 0.143D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=3.56D-06 DE=-7.19D-11 OVMax= 4.68D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.00D+00  2.09D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -2905.09557646058     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09557646065     IErMin=20 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-05 0.289D-04-0.583D-04-0.511D-04 0.716D-04 0.474D-03
 Coeff-Com:  0.708D-04-0.210D-02-0.215D-02 0.361D-02 0.431D-02-0.395D-02
 Coeff-Com: -0.195D-01-0.386D-02 0.680D-01 0.202D+00-0.349D+00-0.248D+00
 Coeff-Com:  0.395D+00 0.955D+00
 Coeff:      0.518D-05 0.289D-04-0.583D-04-0.511D-04 0.716D-04 0.474D-03
 Coeff:      0.708D-04-0.210D-02-0.215D-02 0.361D-02 0.431D-02-0.395D-02
 Coeff:     -0.195D-01-0.386D-02 0.680D-01 0.202D+00-0.349D+00-0.248D+00
 Coeff:      0.395D+00 0.955D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.25D-09 MaxDP=9.34D-07 DE= 1.73D-11 OVMax= 1.27D-06

 Error on total polarization charges =  0.01683
 SCF Done:  E(UBHandHLYP) =  -2905.09557646     A.U. after   27 cycles
            NFock= 27  Conv=0.63D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.901025394272D+03 PE=-1.118983841846D+04 EE= 3.225977925958D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 16:00:00 2021, MaxMem=  4294967296 cpu:     12787.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.98020925D+02


 **** Warning!!: The largest beta MO coefficient is  0.97925429D+02

 Leave Link  801 at Tue Aug  3 16:00:00 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 16:00:02 2021, MaxMem=  4294967296 cpu:        21.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 16:00:02 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 16:14:42 2021, MaxMem=  4294967296 cpu:     13984.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+01 4.59D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.57D-01 1.59D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.71D-03 8.13D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.58D-05 8.21D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.19D-07 5.13D-05.
    101 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.57D-09 4.50D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.62D-11 4.02D-07.
      4 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-13 4.17D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.11D-14 5.07D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.05D-16 1.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   863 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      215.23 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 17:43:32 2021, MaxMem=  4294967296 cpu:     85196.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Aug  3 17:43:51 2021, MaxMem=  4294967296 cpu:       307.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 17:43:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 17:53:47 2021, MaxMem=  4294967296 cpu:      9528.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.20505106D-01-3.51169138D+00 4.21215126D-01
 Polarizability= 2.39847134D+02 2.90646573D+00 2.08979647D+02
                -3.71528457D+00 1.75824822D+00 1.96856977D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000271926    0.000124319    0.000254056
      2        6           0.000176458   -0.000015180    0.000309341
      3        6           0.000003543   -0.000051342   -0.000003809
      4        1           0.000034967    0.000034277    0.000023629
      5        1           0.000010283   -0.000061885   -0.000063378
      6        1           0.000000820   -0.000008251   -0.000026403
      7        6           0.000017150   -0.000008292   -0.000074693
      8        1          -0.000223885    0.000211363    0.000017717
      9        1          -0.000022545   -0.000036607   -0.000005945
     10        1          -0.000030272   -0.000034660    0.000026845
     11        6           0.000177860   -0.000178997    0.000094825
     12        8          -0.000795763    0.000088945   -0.000022441
     13        7          -0.000010819   -0.000448488    0.000217415
     14        1          -0.000359202    0.000105008   -0.000300066
     15        1           0.000370067    0.000101732    0.000192517
     16       29          -0.000206559    0.001175222   -0.002178675
     17        1           0.001346018   -0.001808869   -0.004529132
     18        1          -0.000058556    0.000295922    0.000186623
     19        1           0.003482286    0.000485216    0.000425261
     20        6          -0.003594668   -0.000640116    0.000771095
     21        6           0.019956571   -0.001716890    0.003069748
     22        1           0.000978384   -0.001097676   -0.000756456
     23        6           0.008371406    0.002255493   -0.003810937
     24        1           0.000263265   -0.002543241   -0.001557384
     25        8           0.008948918   -0.006609164    0.009683723
     26        6           0.008414365    0.039743791    0.012508120
     27        1          -0.001128388   -0.001410651   -0.000174314
     28        7          -0.016075346    0.006187207    0.006318222
     29        6          -0.007787761   -0.014152364   -0.009117443
     30        8          -0.012678936    0.012746538    0.010565067
     31        1           0.001244778    0.002984615    0.001284788
     32        1          -0.000701898   -0.000534181   -0.001524664
     33       17          -0.000034090    0.000220601   -0.000147482
     34        1           0.000018917   -0.000038098   -0.000007463
     35        1           0.000082020   -0.000267855   -0.000398219
     36        8          -0.000040923    0.000144696   -0.000326738
     37        1          -0.000059505   -0.000145414   -0.000019767
     38        1          -0.008127282   -0.035311209   -0.019260078
     39        1           0.001565235   -0.004640947   -0.000418774
     40        1          -0.003254988    0.004855431   -0.001224733
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.039743791 RMS     0.006754473
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Tue Aug  3 17:53:47 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.039589322 RMS     0.004413888
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44139D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.89D-02 DEPred=-6.05D-02 R= 8.08D-01
 TightC=F SS=  1.41D+00  RLast= 2.40D+00 DXNew= 1.4270D+00 7.1905D+00
 Trust test= 8.08D-01 RLast= 2.40D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00087   0.00032   0.00062   0.00129   0.00197
     Eigenvalues ---    0.00257   0.00283   0.00302   0.00308   0.00433
     Eigenvalues ---    0.00659   0.01043   0.01343   0.01915   0.01942
     Eigenvalues ---    0.02013   0.02688   0.02738   0.03177   0.03434
     Eigenvalues ---    0.03544   0.03748   0.03912   0.03959   0.04196
     Eigenvalues ---    0.04362   0.04401   0.04461   0.04529   0.04601
     Eigenvalues ---    0.04639   0.04720   0.04764   0.04848   0.04856
     Eigenvalues ---    0.04865   0.04880   0.04996   0.05000   0.05123
     Eigenvalues ---    0.05170   0.05385   0.05797   0.05899   0.06046
     Eigenvalues ---    0.06195   0.07206   0.07878   0.07978   0.09227
     Eigenvalues ---    0.10143   0.12349   0.12634   0.12757   0.12959
     Eigenvalues ---    0.13347   0.13440   0.13718   0.14064   0.14261
     Eigenvalues ---    0.15195   0.15453   0.15548   0.15794   0.15949
     Eigenvalues ---    0.16123   0.17214   0.18060   0.19019   0.19673
     Eigenvalues ---    0.19935   0.20736   0.21501   0.23746   0.25431
     Eigenvalues ---    0.26480   0.26666   0.27238   0.30249   0.30532
     Eigenvalues ---    0.31603   0.32513   0.33218   0.34297   0.34389
     Eigenvalues ---    0.34734   0.34868   0.34925   0.35004   0.35183
     Eigenvalues ---    0.35189   0.35304   0.35539   0.35602   0.36006
     Eigenvalues ---    0.36065   0.36168   0.36387   0.36472   0.36487
     Eigenvalues ---    0.38322   0.40373   0.46241   0.46761   0.47052
     Eigenvalues ---    0.47541   0.48144   0.49020   0.52535   0.54979
     Eigenvalues ---    0.56619   0.80841   0.85396   0.88240
 Eigenvalue     1 is  -8.67D-04 should be greater than     0.000000 Eigenvector:
                          D94       D91       D95       D92       D93
   1                    0.22256   0.22243   0.21734   0.21721   0.21441
                          D90       D88       D89       D87      D100
   1                    0.21427   0.21370   0.20848   0.20554   0.14440
 RFO step:  Lambda=-1.60133462D-02 EMin=-8.67054942D-04
 Quintic linear search produced a step of -0.06308.
 Iteration  1 RMS(Cart)=  0.25941672 RMS(Int)=  0.01754420
 Iteration  2 RMS(Cart)=  0.04029353 RMS(Int)=  0.00193769
 Iteration  3 RMS(Cart)=  0.00086074 RMS(Int)=  0.00187939
 Iteration  4 RMS(Cart)=  0.00000124 RMS(Int)=  0.00187939
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00187939
 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91627   0.00008  -0.00003  -0.00264  -0.00267   2.91360
    R2        2.86240   0.00006   0.00012   0.00174   0.00186   2.86426
    R3        2.78438   0.00093   0.00007  -0.00230  -0.00223   2.78215
    R4        2.05353  -0.00019  -0.00001   0.00070   0.00069   2.05422
    R5        2.88144  -0.00002  -0.00001   0.00083   0.00082   2.88226
    R6        2.88363  -0.00017  -0.00005  -0.00244  -0.00249   2.88114
    R7        2.05605  -0.00003  -0.00001   0.00024   0.00023   2.05628
    R8        2.05241   0.00003   0.00001   0.00026   0.00026   2.05267
    R9        2.05112  -0.00002   0.00000  -0.00009  -0.00009   2.05103
   R10        2.04689   0.00004  -0.00001  -0.00011  -0.00012   2.04677
   R11        2.05437  -0.00024  -0.00005  -0.00091  -0.00096   2.05341
   R12        2.05269   0.00002  -0.00001  -0.00008  -0.00009   2.05260
   R13        2.04971   0.00005   0.00001   0.00033   0.00034   2.05005
   R14        2.28398  -0.00078  -0.00013  -0.00051  -0.00064   2.28334
   R15        2.46717   0.00030   0.00015   0.00091   0.00106   2.46823
   R16        1.90552  -0.00007   0.00001  -0.00017  -0.00016   1.90536
   R17        1.90923   0.00003   0.00001  -0.00039  -0.00038   1.90885
   R18        3.81426   0.00080   0.00046  -0.00076  -0.00031   3.81395
   R19        3.86315   0.00041   0.00046  -0.01833  -0.01788   3.84527
   R20        3.94283  -0.00005  -0.00355  -0.01740  -0.01849   3.92433
   R21        4.34223   0.00025  -0.00095  -0.00215  -0.00310   4.33912
   R22        2.05326  -0.00082  -0.00001  -0.00206  -0.00207   2.05119
   R23        2.05326   0.00026  -0.00014   0.00008  -0.00006   2.05320
   R24        2.05539  -0.00115  -0.00001  -0.00080  -0.00081   2.05458
   R25        2.89234  -0.00132   0.00011  -0.00706  -0.00694   2.88540
   R26        2.05082  -0.00106  -0.00003  -0.00168  -0.00171   2.04911
   R27        2.86163   0.00928  -0.00084   0.01505   0.01421   2.87584
   R28        2.82313   0.02950   0.00397   0.05928   0.06325   2.88638
   R29        2.05683  -0.00071  -0.00017  -0.00330  -0.00347   2.05337
   R30        2.04408   0.00252   0.00055   0.00662   0.00718   2.05125
   R31        2.05113  -0.00040  -0.00002  -0.00141  -0.00143   2.04970
   R32        2.42651   0.01411   0.00202   0.01986   0.02188   2.44839
   R33        1.81874  -0.00095  -0.00026  -0.00172  -0.00198   1.81676
   R34        2.75985   0.01512   0.00034   0.02561   0.02344   2.78328
   R35        2.81039   0.01477  -0.00323   0.04089   0.03637   2.84676
   R36        1.96093   0.03959   0.01091   0.07669   0.08760   2.04853
   R37        1.91034  -0.00338  -0.00002  -0.00413  -0.00415   1.90620
   R38        1.90083   0.00113   0.00021   0.00508   0.00529   1.90612
   R39        2.28369   0.01660   0.00194   0.01214   0.01456   2.29825
   R40        1.81519   0.00005  -0.00002  -0.00002  -0.00004   1.81515
    A1        2.01957  -0.00047   0.00018   0.01689   0.01709   2.03665
    A2        1.96247  -0.00035  -0.00009   0.00394   0.00384   1.96631
    A3        1.89600   0.00018  -0.00009  -0.00428  -0.00433   1.89167
    A4        1.87468   0.00088   0.00034  -0.00861  -0.00837   1.86632
    A5        1.83555  -0.00020  -0.00036  -0.00663  -0.00701   1.82853
    A6        1.86572  -0.00001  -0.00001  -0.00335  -0.00340   1.86232
    A7        1.97316  -0.00019   0.00001  -0.00323  -0.00324   1.96993
    A8        1.96771   0.00024   0.00006   0.00644   0.00650   1.97421
    A9        1.81282   0.00001  -0.00004  -0.00155  -0.00158   1.81123
   A10        1.94888  -0.00010  -0.00003   0.00088   0.00086   1.94974
   A11        1.86539   0.00011   0.00002  -0.00004  -0.00002   1.86537
   A12        1.88552  -0.00007  -0.00003  -0.00314  -0.00316   1.88236
   A13        1.94165  -0.00005  -0.00003  -0.00009  -0.00012   1.94153
   A14        1.90750   0.00004   0.00002   0.00054   0.00056   1.90806
   A15        1.95317  -0.00001  -0.00001  -0.00005  -0.00006   1.95311
   A16        1.88153   0.00004   0.00003   0.00012   0.00015   1.88168
   A17        1.89127   0.00002   0.00000  -0.00039  -0.00039   1.89088
   A18        1.88655  -0.00003  -0.00001  -0.00013  -0.00014   1.88641
   A19        1.96937  -0.00024  -0.00012  -0.00524  -0.00536   1.96401
   A20        1.94181   0.00010   0.00002   0.00368   0.00371   1.94552
   A21        1.91563   0.00003   0.00000  -0.00084  -0.00085   1.91478
   A22        1.88569   0.00010   0.00005   0.00460   0.00466   1.89035
   A23        1.86892   0.00004   0.00002  -0.00288  -0.00288   1.86603
   A24        1.87881  -0.00004   0.00003   0.00074   0.00076   1.87957
   A25        2.14500   0.00019   0.00016  -0.00553  -0.00538   2.13962
   A26        1.99536   0.00006  -0.00010   0.00448   0.00438   1.99974
   A27        2.14229  -0.00024  -0.00008   0.00081   0.00072   2.14302
   A28        1.90968  -0.00060  -0.00028  -0.00193  -0.00216   1.90752
   A29        1.92160  -0.00037   0.00016   0.00087   0.00090   1.92251
   A30        1.97657   0.00145   0.00071  -0.00637  -0.00546   1.97111
   A31        1.85502   0.00026  -0.00007   0.00377   0.00375   1.85877
   A32        1.92183  -0.00042   0.00005  -0.00013  -0.00023   1.92160
   A33        1.87501  -0.00038  -0.00061   0.00454   0.00387   1.87889
   A34        1.58160  -0.00053   0.00007   0.00798   0.00778   1.58938
   A35        1.65829   0.00090   0.00045  -0.00621  -0.00566   1.65263
   A36        1.41632   0.00086  -0.00026  -0.00976  -0.00884   1.40748
   A37        1.66288  -0.00130  -0.00082  -0.01791  -0.01789   1.64499
   A38        2.57389  -0.00173   0.00781   0.03722   0.04690   2.62079
   A39        1.88850  -0.00105  -0.00004  -0.00449  -0.00464   1.88385
   A40        1.95184   0.00026  -0.00021   0.00245   0.00217   1.95401
   A41        1.88044   0.00077   0.00018   0.00220   0.00237   1.88281
   A42        1.93895   0.00415   0.00014   0.02186   0.02199   1.96093
   A43        1.87187  -0.00109   0.00023  -0.01063  -0.01031   1.86157
   A44        1.92929  -0.00315  -0.00029  -0.01235  -0.01259   1.91670
   A45        1.86698   0.00192  -0.00008   0.01122   0.01074   1.87772
   A46        1.92196  -0.00321  -0.00011  -0.02201  -0.02187   1.90009
   A47        1.86126  -0.00145  -0.00045  -0.01924  -0.01949   1.84177
   A48        1.94437  -0.00293  -0.00019  -0.00317  -0.00324   1.94112
   A49        1.98641  -0.00289  -0.00202  -0.02393  -0.02636   1.96006
   A50        1.88094   0.00834   0.00277   0.05448   0.05751   1.93846
   A51        1.93286   0.00164   0.00121   0.00892   0.01006   1.94292
   A52        1.93892   0.00103   0.00083   0.01005   0.01081   1.94973
   A53        1.92473   0.00167  -0.00019  -0.00874  -0.00890   1.91583
   A54        1.89121  -0.00106  -0.00025   0.00426   0.00386   1.89507
   A55        1.87620  -0.00163  -0.00049  -0.00570  -0.00616   1.87004
   A56        1.89829  -0.00183  -0.00122  -0.00941  -0.01061   1.88768
   A57        1.93904  -0.00003  -0.00123  -0.00489  -0.00613   1.93292
   A58        1.98074   0.01261   0.00573   0.02622   0.04500   2.02574
   A59        2.06451  -0.00058   0.01199  -0.05340  -0.03046   2.03404
   A60        1.93554  -0.00601  -0.02030  -0.01534  -0.04212   1.89342
   A61        1.91806  -0.01096   0.00152  -0.04265  -0.03423   1.88383
   A62        1.78133   0.00189  -0.00775   0.05450   0.04754   1.82887
   A63        1.74862   0.00194  -0.02877   0.05012   0.02071   1.76933
   A64        1.90723   0.00864   0.00214   0.06167   0.05777   1.96500
   A65        1.82843  -0.00242   0.00167  -0.00691  -0.00182   1.82661
   A66        1.96927  -0.00313  -0.00265  -0.03864  -0.04220   1.92707
   A67        1.99598  -0.00337  -0.00134  -0.04032  -0.04127   1.95472
   A68        1.88754  -0.00142   0.00120   0.02447   0.03010   1.91764
   A69        1.87702   0.00139  -0.00126  -0.00509  -0.00810   1.86892
   A70        2.01961   0.00153  -0.00018  -0.00069  -0.00102   2.01860
   A71        2.14848  -0.00132  -0.00078  -0.00257  -0.00410   2.14438
   A72        2.08697   0.00123   0.00255   0.03076   0.02708   2.11404
   A73        1.96241   0.00167   0.00178   0.01879   0.02046   1.98287
   A74        1.92034   0.00013  -0.00012   0.00085   0.00074   1.92107
   A75        2.99792   0.00033  -0.00019  -0.00178  -0.00106   2.99686
   A76        3.03230   0.00029   0.00078   0.04697   0.04800   3.08029
    D1       -1.35971   0.00039   0.00033   0.02542   0.02579  -1.33393
    D2        0.87143   0.00031   0.00036   0.02942   0.02981   0.90124
    D3        2.90809   0.00035   0.00033   0.02791   0.02827   2.93636
    D4        2.76045  -0.00013  -0.00021   0.02005   0.01981   2.78026
    D5       -1.29160  -0.00022  -0.00018   0.02406   0.02384  -1.26776
    D6        0.74507  -0.00018  -0.00021   0.02254   0.02230   0.76736
    D7        0.69907  -0.00003  -0.00008   0.02460   0.02452   0.72360
    D8        2.93021  -0.00012  -0.00006   0.02861   0.02855   2.95876
    D9       -1.31631  -0.00008  -0.00009   0.02710   0.02701  -1.28930
   D10       -2.36389  -0.00001  -0.00118  -0.07744  -0.07861  -2.44250
   D11        0.81190   0.00001  -0.00082  -0.06972  -0.07055   0.74136
   D12       -0.15577  -0.00010  -0.00088  -0.06672  -0.06762  -0.22339
   D13        3.02002  -0.00008  -0.00052  -0.05901  -0.05956   2.96046
   D14        1.82725   0.00018  -0.00091  -0.07730  -0.07818   1.74907
   D15       -1.28014   0.00020  -0.00055  -0.06959  -0.07012  -1.35027
   D16       -1.38279   0.00022  -0.00030   0.09551   0.09520  -1.28759
   D17        0.64985  -0.00003  -0.00046   0.09945   0.09899   0.74884
   D18        2.74931   0.00019  -0.00065   0.10159   0.10090   2.85021
   D19        2.65899   0.00040  -0.00074   0.07730   0.07659   2.73558
   D20       -1.59156   0.00015  -0.00089   0.08124   0.08039  -1.51117
   D21        0.50790   0.00038  -0.00108   0.08338   0.08230   0.59020
   D22        0.69636   0.00024  -0.00047   0.09038   0.08991   0.78628
   D23        2.72900  -0.00001  -0.00063   0.09433   0.09371   2.82271
   D24       -1.45472   0.00021  -0.00082   0.09647   0.09562  -1.35910
   D25       -0.90090   0.00003   0.00002   0.01359   0.01360  -0.88730
   D26       -2.97656  -0.00001  -0.00001   0.01315   0.01314  -2.96342
   D27        1.21755   0.00002  -0.00001   0.01298   0.01297   1.23053
   D28        3.14135  -0.00006  -0.00005   0.00670   0.00665  -3.13518
   D29        1.06570  -0.00010  -0.00008   0.00626   0.00618   1.07188
   D30       -1.02338  -0.00007  -0.00008   0.00610   0.00602  -1.01736
   D31        1.08286   0.00002  -0.00001   0.01003   0.01002   1.09288
   D32       -0.99280  -0.00002  -0.00004   0.00959   0.00955  -0.98325
   D33       -3.08187   0.00000  -0.00004   0.00942   0.00939  -3.07249
   D34        0.91677   0.00014   0.00008   0.04048   0.04055   0.95732
   D35       -1.20605   0.00010   0.00008   0.03554   0.03562  -1.17043
   D36        2.99954   0.00006   0.00003   0.03286   0.03289   3.03243
   D37       -3.12258   0.00000   0.00012   0.04222   0.04233  -3.08025
   D38        1.03778  -0.00004   0.00012   0.03728   0.03741   1.07519
   D39       -1.03982  -0.00008   0.00007   0.03460   0.03468  -1.00514
   D40       -1.07620   0.00003   0.00011   0.04075   0.04086  -1.03534
   D41        3.08416   0.00000   0.00011   0.03581   0.03593   3.12009
   D42        1.00657  -0.00004   0.00006   0.03313   0.03320   1.03977
   D43        3.09586   0.00011  -0.00001  -0.00357  -0.00359   3.09227
   D44       -0.01159   0.00012   0.00034   0.00427   0.00462  -0.00697
   D45       -2.35309  -0.00190   0.00871  -0.00037   0.01059  -2.34250
   D46        1.34828  -0.00020   0.00062  -0.03866  -0.03768   1.31060
   D47        1.78572  -0.00185   0.00854   0.00678   0.01744   1.80316
   D48       -0.79609  -0.00014   0.00044  -0.03151  -0.03083  -0.82692
   D49       -0.22732  -0.00172   0.00893  -0.00014   0.01095  -0.21637
   D50       -2.80914  -0.00001   0.00084  -0.03843  -0.03731  -2.84645
   D51       -2.10878  -0.00008  -0.00512  -0.06176  -0.06907  -2.17785
   D52        2.03084   0.00027  -0.00631  -0.03895  -0.04483   1.98602
   D53       -0.05803   0.00218  -0.00387  -0.00116  -0.00606  -0.06408
   D54        1.96639  -0.00003  -0.00514  -0.04912  -0.05630   1.91010
   D55       -0.17716   0.00032  -0.00634  -0.02631  -0.03206  -0.20922
   D56       -2.26603   0.00223  -0.00390   0.01148   0.00671  -2.25932
   D57       -0.03211   0.00012  -0.00496  -0.04896  -0.05596  -0.08806
   D58       -2.17566   0.00047  -0.00616  -0.02614  -0.03172  -2.20738
   D59        2.01865   0.00238  -0.00372   0.01164   0.00705   2.02571
   D60        0.20228   0.00137  -0.01422  -0.05471  -0.07225   0.13003
   D61       -1.94379   0.00213  -0.01486  -0.03605  -0.05337  -1.99715
   D62        2.30276   0.00352  -0.01300  -0.00620  -0.02239   2.28037
   D63        2.77507  -0.00026  -0.00610  -0.01366  -0.02048   2.75460
   D64        0.62901   0.00050  -0.00674   0.00501  -0.00159   0.62742
   D65       -1.40763   0.00189  -0.00488   0.03485   0.02939  -1.37824
   D66        3.12798  -0.00156   0.00115   0.04901   0.04951  -3.10569
   D67        0.09569  -0.00185   0.00037   0.00203   0.00151   0.09720
   D68       -1.40397  -0.00122   0.00540   0.06110   0.06707  -1.33690
   D69       -1.01764  -0.00036  -0.00009   0.02427   0.02424  -0.99340
   D70       -3.11887   0.00406   0.00020   0.04592   0.04609  -3.07279
   D71        1.03338  -0.00255  -0.00181  -0.00585  -0.00761   1.02577
   D72       -3.12970  -0.00210   0.00000   0.01303   0.01301  -3.11669
   D73        1.05225   0.00232   0.00029   0.03468   0.03486   1.08711
   D74       -1.07868  -0.00429  -0.00172  -0.01709  -0.01883  -1.09752
   D75        1.07751  -0.00135  -0.00019   0.02028   0.02015   1.09767
   D76       -1.02372   0.00307   0.00010   0.04193   0.04200  -0.98172
   D77        3.12853  -0.00354  -0.00191  -0.00984  -0.01170   3.11684
   D78       -3.12427   0.00093   0.00190   0.08350   0.08539  -3.03889
   D79        1.05633   0.00049   0.00081   0.06545   0.06615   1.12248
   D80       -1.04973   0.00100   0.00193   0.07650   0.07836  -0.97136
   D81       -1.05571  -0.00059   0.00161   0.08127   0.08278  -0.97292
   D82        3.12490  -0.00104   0.00052   0.06321   0.06354  -3.09475
   D83        1.01884  -0.00052   0.00164   0.07427   0.07576   1.09460
   D84        1.13507  -0.00032   0.00090   0.08750   0.08866   1.22373
   D85       -0.96751  -0.00076  -0.00019   0.06944   0.06942  -0.89809
   D86       -3.07357  -0.00025   0.00093   0.08049   0.08164  -2.99193
   D87        2.86492  -0.00215   0.01318   0.18999   0.19875   3.06367
   D88        0.57960   0.00161  -0.05355   0.28282   0.23488   0.81448
   D89       -1.42520   0.00406  -0.00565   0.26434   0.25797  -1.16723
   D90        0.81060  -0.00192   0.01466   0.20240   0.21228   1.02288
   D91       -1.47473   0.00184  -0.05207   0.29523   0.24841  -1.22631
   D92        2.80366   0.00429  -0.00416   0.27675   0.27151   3.07517
   D93       -1.35498  -0.00240   0.01426   0.18205   0.19178  -1.16320
   D94        2.64288   0.00136  -0.05247   0.27489   0.22791   2.87079
   D95        0.63808   0.00382  -0.00457   0.25640   0.25100   0.88908
   D96       -2.82961  -0.00613  -0.01216  -0.13373  -0.14531  -2.97492
   D97        0.05773   0.00044  -0.00127  -0.00725  -0.00910   0.04863
   D98       -2.78021   0.00153  -0.03609   0.20369   0.16855  -2.61166
   D99       -0.73741   0.00231  -0.03335   0.21218   0.17861  -0.55879
   D100       1.35314   0.00091  -0.03495   0.19740   0.16278   1.51592
   D101      -0.42446   0.00192   0.02404   0.10978   0.13299  -0.29147
   D102       1.61834   0.00270   0.02678   0.11826   0.14305   1.76140
   D103      -2.57429   0.00131   0.02518   0.10349   0.12722  -2.44707
   D104       1.41943   0.00136  -0.00989   0.17544   0.16443   1.58386
   D105      -2.82095   0.00214  -0.00715   0.18393   0.17449  -2.64646
   D106      -0.73040   0.00074  -0.00876   0.16916   0.15866  -0.57175
   D107      -0.50315   0.00683   0.04761  -0.07053  -0.02318  -0.52634
   D108       2.88315   0.00091   0.03730  -0.18729  -0.15207   2.73107
   D109      -2.81643   0.00009  -0.01660  -0.01202  -0.02567  -2.84210
   D110       0.56987  -0.00583  -0.02691  -0.12878  -0.15456   0.41531
   D111       1.60084   0.00043   0.00287  -0.08120  -0.07613   1.52471
   D112      -1.29604  -0.00550  -0.00744  -0.19796  -0.20502  -1.50107
   D113       3.01303  -0.00483   0.00311  -0.07219  -0.06513   2.94790
   D114      -0.39216   0.00200   0.01427   0.05436   0.07414  -0.31802
         Item               Value     Threshold  Converged?
 Maximum Force            0.039589     0.000450     NO 
 RMS     Force            0.004414     0.000300     NO 
 Maximum Displacement     1.031357     0.001800     NO 
 RMS     Displacement     0.275782     0.001200     NO 
 Predicted change in Energy=-1.179544D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 17:53:47 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.834285    0.106302    0.015517
      2          6           0       -4.082118   -0.406144    0.762168
      3          6           0       -5.386732   -0.001543    0.083500
      4          1           0       -5.408965    1.064738   -0.122515
      5          1           0       -6.219509   -0.230105    0.740954
      6          1           0       -5.538791   -0.531958   -0.848518
      7          6           0       -4.035755   -1.902979    1.048243
      8          1           0       -3.138526   -2.196412    1.586406
      9          1           0       -4.089955   -2.484613    0.132510
     10          1           0       -4.881186   -2.183463    1.667476
     11          6           0       -2.442038   -0.637659   -1.245441
     12          8           0       -1.292075   -0.876759   -1.528973
     13          7           0       -1.639366    0.154433    0.874219
     14          1           0       -1.719732    0.929783    1.513742
     15          1           0       -1.584045   -0.680099    1.440645
     16         29           0        0.078462    0.296506   -0.175659
     17          1           0        4.621687   -1.664873   -0.219611
     18          1           0        4.389926    0.380646    1.130362
     19          1           0        4.263333    1.363064   -0.321877
     20          6           0        4.666320    0.437174    0.081122
     21          6           0        4.197649   -0.788500   -0.699556
     22          1           0        4.358985    0.178627   -2.632893
     23          6           0        4.676238   -0.738070   -2.143294
     24          1           0        4.308398   -1.582270   -2.717991
     25          8           0        2.901245   -2.126176    1.436707
     26          6           0        2.683460   -0.976326   -0.629361
     27          1           0        5.746212    0.517827    0.025244
     28          7           0        1.868491    0.143221   -1.131082
     29          6           0        2.118833   -1.401461    0.700985
     30          8           0        0.959689   -1.176936    0.992654
     31          1           0        2.425875   -2.479503    2.193975
     32          1           0        5.760370   -0.756823   -2.171271
     33         17           0       -0.208028    2.512287   -0.705392
     34          1           0       -4.046563    0.116947    1.715664
     35          1           0       -3.024991    1.125178   -0.311882
     36          8           0       -3.442708   -0.954423   -2.022805
     37          1           0       -3.118654   -1.382065   -2.819513
     38          1           0        2.412186   -1.818474   -1.255724
     39          1           0        2.316120    1.034289   -0.978988
     40          1           0        1.729434    0.047425   -2.125524
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541809   0.000000
     3  C    2.555629   1.525225   0.000000
     4  H    2.750751   2.169488   1.086228   0.000000
     5  H    3.478386   2.144734   1.085359   1.754759   0.000000
     6  H    2.910032   2.175324   1.083106   1.758799   1.755253
     7  C    2.558762   1.524632   2.524149   3.473288   2.767981
     8  H    2.804059   2.185130   3.482902   4.325552   3.751481
     9  H    2.881533   2.171764   2.801726   3.795091   3.160381
    10  H    3.487377   2.148710   2.743234   3.746122   2.542668
    11  C    1.515701   2.602682   3.292712   3.600247   4.287325
    12  O    2.393798   3.640761   4.486901   4.764065   5.463546
    13  N    1.472249   2.508752   3.833056   4.003999   4.598189
    14  H    2.040841   2.816102   4.044731   4.038067   4.710683
    15  H    2.052442   2.603027   4.094229   4.485302   4.709521
    16  Cu   2.925204   4.322460   5.479447   5.541196   6.386074
    17  H    7.667063   8.848983  10.150221  10.395873  10.977831
    18  H    7.314873   8.516462   9.839971   9.902320  10.634132
    19  H    7.215917   8.599523   9.754498   9.678951  10.656349
    20  C    7.508186   8.815338  10.062621  10.096864  10.926204
    21  C    7.124612   8.416494   9.648463   9.800740  10.531100
    22  H    7.665666   9.117051  10.118807  10.124230  11.111006
    23  C    7.860113   9.233671  10.332688  10.442460  11.282474
    24  H    7.832066   9.159450  10.214822  10.400494  11.163757
    25  O    6.316648   7.223632   8.662320   9.037294   9.341697
    26  C    5.659811   6.930693   8.160048   8.361231   9.038666
    27  H    8.590365   9.899134  11.145204  11.169553  12.010418
    28  N    4.840677   6.268647   7.357610   7.404577   8.310213
    29  C    5.222700   6.280620   7.659933   7.964172   8.420311
    30  O    4.122589   5.105591   6.518065   6.843132   7.245739
    31  H    6.253107   6.978743   8.463523   8.905755   9.050620
    32  H    8.910394  10.276313  11.397909  11.500849  12.340016
    33  Cl   3.633965   5.067499   5.810393   5.429999   6.763914
    34  H    2.088117   1.088138   2.115196   2.476560   2.406700
    35  H    1.087045   2.148499   2.646440   2.392246   3.626321
    36  O    2.376988   2.909558   3.020551   3.399159   3.984172
    37  H    3.214575   3.835247   3.934146   4.301879   4.859963
    38  H    5.731167   6.945685   8.118983   8.412341   9.000878
    39  H    5.326995   6.785567   7.844473   7.772478   8.798515
    40  H    5.041334   6.505276   7.451308   7.483562   8.454550
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.781460   0.000000
     8  H    3.802700   1.086618   0.000000
     9  H    2.621908   1.086187   1.761274   0.000000
    10  H    3.080607   1.084838   1.744592   1.752957   0.000000
    11  C    3.123877   3.066261   3.306684   2.832952   4.101712
    12  O    4.314685   3.901660   3.854407   3.629580   4.980610
    13  N    4.317925   3.163212   2.877701   3.676966   4.074851
    14  H    4.722518   3.688522   3.433854   4.379938   4.439676
    15  H    4.571896   2.767724   2.176434   3.353665   3.630798
    16  Cu   5.717747   4.823116   4.434921   5.020487   5.843415
    17  H   10.242770   8.753024   7.985307   8.757206   9.702299
    18  H   10.165050   8.730050   7.970370   9.006319   9.634140
    19  H    9.997505   9.023255   8.432018   9.208067  10.007877
    20  C   10.293092   9.062988   8.373607   9.231025  10.026920
    21  C    9.740959   8.490336   7.811998   8.500206   9.485463
    22  H   10.082406   9.399761   8.925020   9.280350  10.461998
    23  C   10.298823   9.351029   8.781114   9.223656  10.390162
    24  H   10.077957   9.160364   8.623322   8.914702  10.200108
    25  O    8.888081   6.951451   6.042034   7.120834   7.786062
    26  C    8.237167   6.987195   6.347737   6.981012   7.997282
    27  H   11.367357  10.128855   9.420345  10.284762  11.087627
    28  N    7.443355   6.617893   6.158640   6.633645   7.668345
    29  C    7.861057   6.184744   5.390339   6.328146   7.109564
    30  O    6.784995   5.048236   4.264650   5.286659   5.965258
    31  H    8.745605   6.587696   5.604627   6.834157   7.331983
    32  H   11.378545  10.375115   9.766417  10.262630  11.402368
    33  Cl   6.140436   6.100926   6.001000   6.382824   7.036972
    34  H    3.036915   2.127362   2.488547   3.045714   2.447612
    35  H    3.058311   3.470060   3.827446   3.789752   4.279068
    36  O    2.439466   3.268456   3.829029   2.721359   4.147039
    37  H    3.234899   4.008986   4.480589   3.297496   4.886904
    38  H    8.064675   6.847726   6.247475   6.681974   7.865850
    39  H    8.010605   7.285844   6.838994   7.392962   8.316184
    40  H    7.402265   6.863984   6.519989   6.736113   7.941285
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208293   0.000000
    13  N    2.400968   2.638049   0.000000
    14  H    3.254488   3.564352   1.008275   0.000000
    15  H    2.820108   2.990410   1.010120   1.617243   0.000000
    16  Cu   2.893098   2.255301   2.018257   2.547277   2.515974
    17  H    7.211359   6.108038   6.611136   7.067556   6.499026
    18  H    7.304595   6.398302   6.038969   6.146255   6.075342
    19  H    7.058176   6.110356   6.142743   6.273301   6.439940
    20  C    7.310526   6.310412   6.361653   6.563287   6.493356
    21  C    6.663796   5.552729   6.118548   6.547258   6.166052
    22  H    6.988938   5.853799   6.948427   7.396596   7.256082
    23  C    7.175379   6.001449   7.056118   7.554077   7.213814
    24  H    6.973455   5.768605   7.162123   7.781795   7.268359
    25  O    6.161190   5.285852   5.112212   5.540600   4.712640
    26  C    5.173488   4.077266   4.714467   5.254926   4.752292
    27  H    8.366434   7.341523   7.443089   7.624019   7.561154
    28  N    4.382180   3.344825   4.040596   4.526491   4.383108
    29  C    5.017321   4.108811   4.071225   4.563974   3.844316
    30  O    4.107509   3.393988   2.922611   3.448057   2.630233
    31  H    6.238473   5.500208   5.020513   5.410361   4.459240
    32  H    8.255353   7.082649   8.053663   8.507403   8.184880
    33  Cl   3.899309   3.652270   3.178581   3.116749   4.085367
    34  H    3.451387   4.370620   2.550300   2.472977   2.602866
    35  H    2.078211   2.914114   2.066189   2.252728   2.899431
    36  O    1.306130   2.207968   3.588085   4.361886   3.940224
    37  H    1.868061   2.292862   4.265299   5.106734   4.582218
    38  H    4.995790   3.831846   4.984385   5.682923   4.953399
    39  H    5.050393   4.119911   4.455827   4.744758   4.899493
    40  H    4.317992   3.215510   4.512064   5.091126   4.921990
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.948720   0.000000
    18  H    4.505717   2.461765   0.000000
    19  H    4.321119   3.050784   1.757888   0.000000
    20  C    4.597191   2.123920   1.086505   1.087235   0.000000
    21  C    4.291784   1.085442   2.180017   2.185448   1.526889
    22  H    4.937081   3.048186   3.768800   2.598622   2.743571
    23  C    5.107003   2.136001   3.471358   2.811194   2.515815
    24  H    5.280683   2.519301   4.320822   3.797155   3.470057
    25  O    4.054283   2.432305   2.931582   4.137958   3.394682
    26  C    2.934615   2.097311   2.801789   2.839593   2.536632
    27  H    5.675627   2.467528   1.754883   1.741795   1.084340
    28  N    2.034830   3.417612   3.395311   2.806795   3.063282
    29  C    2.795480   2.679768   2.918583   3.645233   3.202264
    30  O    2.076668   3.888174   3.769821   4.369629   4.144316
    31  H    4.339555   3.363125   3.628942   4.946826   4.241550
    32  H    6.113596   2.435186   3.751364   3.186738   2.774140
    33  Cl   2.296166   6.403967   5.390275   4.632587   5.355741
    34  H    4.541494   9.058627   8.460878   8.646314   8.870659
    35  H    3.215070   8.140306   7.590480   7.292212   7.732016
    36  O    4.168382   8.294017   8.548393   8.224778   8.492314
    37  H    4.475390   8.170211   8.665300   8.262424   8.504654
    38  H    3.329557   2.445202   3.800129   3.797498   3.457777
    39  H    2.489332   3.630119   3.029401   2.081231   2.646473
    40  H    2.567045   3.863883   4.217824   3.377083   3.694116
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.167754   0.000000
    23  C    1.521831   1.086596   0.000000
    24  H    2.171731   1.763678   1.085475   0.000000
    25  O    2.834371   4.898854   4.230112   4.420117   0.000000
    26  C    1.527407   2.855773   2.513945   2.714768   2.374494
    27  H    2.151714   3.017474   2.724827   3.742066   4.132410
    28  N    2.545447   2.908479   3.112024   3.383600   3.579146
    29  C    2.580448   4.316214   3.882052   4.064023   1.295633
    30  O    3.674077   5.151442   4.882572   5.014682   2.206326
    31  H    3.790936   5.839626   5.187353   5.336322   0.961390
    32  H    2.146869   1.747010   1.084656   1.757410   4.802836
    33  Cl   5.505018   5.478945   6.040565   6.419817   5.980927
    34  H    8.638295   9.463984   9.576526   9.609891   7.306260
    35  H    7.481911   7.797830   8.132324   8.179134   6.982058
    36  O    7.755874   7.907112   8.122722   7.807504   7.320312
    37  H    7.640342   7.641051   7.850626   7.430443   7.410013
    38  H    2.134958   3.110472   2.661012   2.406167   2.753732
    39  H    2.634539   2.764210   3.172857   3.720173   4.020757
    40  H    2.970562   2.681264   3.049749   3.107729   4.334416
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.470079   0.000000
    28  N    1.472850   4.063760   0.000000
    29  C    1.506441   4.159106   2.409395   0.000000
    30  O    2.375408   5.169033   2.660637   1.216181   0.000000
    31  H    3.208912   4.971118   4.271459   1.866941   2.299903
    32  H    3.448629   2.539609   4.127808   4.682542   5.764846
    33  Cl   4.531766   6.321762   3.178933   4.765459   4.225788
    34  H    7.210243   9.945685   6.564488   6.430182   5.221057
    35  H    6.091267   8.798667   5.057815   5.819685   4.783223
    36  O    6.282683   9.528813   5.496256   6.208834   5.340750
    37  H    6.214975   9.502004   5.481688   6.310749   5.586374
    38  H    1.084035   4.267893   2.039458   2.022045   2.752548
    39  H    2.073584   3.611197   1.008715   2.965486   3.258342
    40  H    2.048593   4.580566   1.008676   3.200008   3.437237
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.756896   0.000000
    33  Cl   6.345213   6.961153   0.000000
    34  H    6.990192  10.585257   5.131619   0.000000
    35  H    6.998927   9.175066   3.164523   2.484166   0.000000
    36  O    7.385619   9.206397   4.921058   3.935559   2.725158
    37  H    7.555212   8.924585   5.301625   4.865787   3.547288
    38  H    3.512487   3.629830   5.091549   7.368204   6.254504
    39  H    4.735659   4.061094   2.937798   6.970394   5.383378
    40  H    5.052570   4.110639   3.441813   6.936980   5.201481
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960538   0.000000
    38  H    5.967813   5.764207   0.000000
    39  H    6.181314   6.225999   2.867763   0.000000
    40  H    5.269279   5.101864   2.168935   1.622544   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.81D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.793242    0.180944   -0.242786
      2          6           0        4.071363   -0.615332   -0.573735
      3          6           0        5.343847    0.087778   -0.112506
      4          1           0        5.370681    1.118022   -0.455678
      5          1           0        6.206952   -0.422977   -0.527458
      6          1           0        5.438404    0.085403    0.966462
      7          6           0        4.018398   -2.060248   -0.090085
      8          1           0        3.146840   -2.592084   -0.461939
      9          1           0        4.015361   -2.116542    0.994638
     10          1           0        4.891348   -2.597293   -0.445633
     11          6           0        2.323721    0.146782    1.197955
     12          8           0        1.156947    0.062337    1.500412
     13          7           0        1.646468   -0.214736   -1.076970
     14          1           0        1.772022    0.147715   -2.009431
     15          1           0        1.609133   -1.220515   -1.162738
     16         29           0       -0.122457    0.401517   -0.325640
     17          1           0       -4.689774   -1.346173    0.432666
     18          1           0       -4.356747   -0.224128   -1.733066
     19          1           0       -4.293153    1.346351   -0.945843
     20          6           0       -4.687645    0.336583   -0.863237
     21          6           0       -4.279076   -0.341475    0.442404
     22          1           0       -4.528760    1.448048    1.640077
     23          6           0       -4.832912    0.404915    1.647451
     24          1           0       -4.508502   -0.043341    2.581304
     25          8           0       -2.890681   -2.538216   -0.689122
     26          6           0       -2.766203   -0.519288    0.554525
     27          1           0       -5.767686    0.419823   -0.911974
     28          7           0       -1.962771    0.713152    0.484707
     29          6           0       -2.137961   -1.535242   -0.363360
     30          8           0       -0.961799   -1.467366   -0.665246
     31          1           0       -2.380961   -3.211438   -1.148717
     32          1           0       -5.917157    0.387810    1.623030
     33         17           0        0.167829    2.595524   -0.937556
     34          1           0        4.094168   -0.628323   -1.661556
     35          1           0        2.981151    1.231749   -0.448129
     36          8           0        3.276938    0.265931    2.082916
     37          1           0        2.904795    0.280272    2.968318
     38          1           0       -2.540928   -0.941680    1.527133
     39          1           0       -2.388618    1.408659   -0.108951
     40          1           0       -1.878163    1.119831    1.403881
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6174637      0.1736573      0.1605469
 Leave Link  202 at Tue Aug  3 17:53:47 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2148.0655482845 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2769
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.71D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    370.163 Ang**2
 GePol: Cavity volume                                =    399.862 Ang**3
 Leave Link  301 at Tue Aug  3 17:53:47 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.79D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 17:53:49 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 17:53:49 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998988    0.044883    0.001983   -0.002161 Ang=   5.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75971750042    
 Leave Link  401 at Tue Aug  3 17:53:55 2021, MaxMem=  4294967296 cpu:        87.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23002083.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2762.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   2359   1764.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2762.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.20D-10 for   2266   2216.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for   1296.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.89D-15 for   1684    102.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    435.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.15D-16 for   2763   2687.
 E= -2904.93037518412    
 DIIS: error= 1.32D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.93037518412     IErMin= 1 ErrMin= 1.32D-02
 ErrMax= 1.32D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-01 BMatP= 4.63D-01
 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.23D-02 MaxDP=2.03D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.08D-02    CP:  8.31D-01
 E= -2903.66231848613     Delta-E=        1.268056697991 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.64D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.93037518412     IErMin= 1 ErrMin= 1.32D-02
 ErrMax= 6.64D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D+01 BMatP= 4.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.971D+00 0.290D-01
 Coeff:      0.971D+00 0.290D-01
 Gap=     0.481 Goal=   None    Shift=    0.000
 Gap=     0.400 Goal=   None    Shift=    0.000
 RMSDP=2.74D-02 MaxDP=7.73D+00 DE= 1.27D+00 OVMax= 1.92D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.80D-03    CP:  8.70D-01  6.48D-01
 E= -2905.09848580374     Delta-E=       -1.436167317612 Rises=F Damp=F
 DIIS: error= 4.36D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09848580374     IErMin= 3 ErrMin= 4.36D-03
 ErrMax= 4.36D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.86D-02 BMatP= 4.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-01 0.426D-01 0.101D+01
 Coeff:     -0.574D-01 0.426D-01 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.68D-01 DE=-1.44D+00 OVMax= 1.49D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.08D-04    CP:  8.49D-01  6.98D-01  1.01D+00
 E= -2905.10521883654     Delta-E=       -0.006733032801 Rises=F Damp=F
 DIIS: error= 2.36D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10521883654     IErMin= 4 ErrMin= 2.36D-03
 ErrMax= 2.36D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-02 BMatP= 4.86D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.479D-01 0.662D-02 0.426D+00 0.615D+00
 Coeff:     -0.479D-01 0.662D-02 0.426D+00 0.615D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=4.24D-02 DE=-6.73D-03 OVMax= 5.34D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.87D-04    CP:  8.53D-01  7.04D-01  1.01D+00  9.63D-01
 E= -2905.10639502645     Delta-E=       -0.001176189911 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10639502645     IErMin= 5 ErrMin= 3.11D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-04 BMatP= 1.50D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-01-0.188D-02 0.936D-01 0.232D+00 0.691D+00
 Coeff:     -0.147D-01-0.188D-02 0.936D-01 0.232D+00 0.691D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=2.59D-02 DE=-1.18D-03 OVMax= 2.75D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.17D-05    CP:  8.54D-01  7.02D-01  1.02D+00  9.75D-01  7.45D-01
 E= -2905.10653860614     Delta-E=       -0.000143579686 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10653860614     IErMin= 6 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.31D-05 BMatP= 7.71D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-02-0.937D-03 0.140D-02 0.211D-01 0.270D+00 0.710D+00
 Coeff:     -0.229D-02-0.937D-03 0.140D-02 0.211D-01 0.270D+00 0.710D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.60D-05 MaxDP=9.16D-03 DE=-1.44D-04 OVMax= 1.23D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.52D-05    CP:  8.54D-01  7.02D-01  1.02D+00  9.58D-01  8.42D-01
                    CP:  9.27D-01
 E= -2905.10655925590     Delta-E=       -0.000020649765 Rises=F Damp=F
 DIIS: error= 7.75D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10655925590     IErMin= 7 ErrMin= 7.75D-05
 ErrMax= 7.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-05 BMatP= 9.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-03-0.101D-03-0.117D-01-0.211D-01 0.265D-01 0.315D+00
 Coeff-Com:  0.690D+00
 Coeff:      0.768D-03-0.101D-03-0.117D-01-0.211D-01 0.265D-01 0.315D+00
 Coeff:      0.690D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.14D-05 MaxDP=4.33D-03 DE=-2.06D-05 OVMax= 9.87D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  8.55D-01  7.02D-01  1.02D+00  9.62D-01  8.74D-01
                    CP:  9.79D-01  9.01D-01
 E= -2905.10656576719     Delta-E=       -0.000006511288 Rises=F Damp=F
 DIIS: error= 6.93D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10656576719     IErMin= 8 ErrMin= 6.93D-05
 ErrMax= 6.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-06 BMatP= 1.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-03 0.254D-04-0.311D-02-0.411D-02-0.196D-01-0.770D-02
 Coeff-Com:  0.164D+00 0.870D+00
 Coeff:      0.391D-03 0.254D-04-0.311D-02-0.411D-02-0.196D-01-0.770D-02
 Coeff:      0.164D+00 0.870D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.44D-06 MaxDP=7.04D-04 DE=-6.51D-06 OVMax= 1.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.51D-06    CP:  8.55D-01  7.02D-01  1.02D+00  9.63D-01  8.70D-01
                    CP:  1.00D+00  9.40D-01  1.10D+00
 E= -2905.10656926535     Delta-E=       -0.000003498160 Rises=F Damp=F
 DIIS: error= 6.08D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10656926535     IErMin= 9 ErrMin= 6.08D-05
 ErrMax= 6.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-06 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03 0.233D-04 0.404D-02 0.533D-02-0.188D-01-0.124D+00
 Coeff-Com: -0.216D+00 0.252D+00 0.110D+01
 Coeff:     -0.159D-03 0.233D-04 0.404D-02 0.533D-02-0.188D-01-0.124D+00
 Coeff:     -0.216D+00 0.252D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.90D-06 MaxDP=6.58D-04 DE=-3.50D-06 OVMax= 1.53D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.06D-06    CP:  8.55D-01  7.02D-01  1.02D+00  9.61D-01  8.66D-01
                    CP:  1.02D+00  1.03D+00  1.37D+00  1.70D+00
 E= -2905.10657321168     Delta-E=       -0.000003946332 Rises=F Damp=F
 DIIS: error= 5.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10657321168     IErMin=10 ErrMin= 5.16D-05
 ErrMax= 5.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-03-0.592D-05 0.321D-02 0.526D-03 0.120D-01 0.477D-02
 Coeff-Com: -0.138D+00-0.684D+00-0.982D-01 0.190D+01
 Coeff:     -0.337D-03-0.592D-05 0.321D-02 0.526D-03 0.120D-01 0.477D-02
 Coeff:     -0.138D+00-0.684D+00-0.982D-01 0.190D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.27D-03 DE=-3.95D-06 OVMax= 2.95D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.55D-06    CP:  8.55D-01  7.02D-01  1.02D+00  9.60D-01  8.69D-01
                    CP:  1.03D+00  1.10D+00  1.83D+00  2.95D+00  2.45D+00
 E= -2905.10657849272     Delta-E=       -0.000005281034 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10657849272     IErMin=11 ErrMin= 3.24D-05
 ErrMax= 3.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-04-0.580D-05-0.268D-02-0.133D-02 0.214D-01 0.907D-01
 Coeff-Com:  0.109D+00-0.397D+00-0.750D+00 0.590D+00 0.134D+01
 Coeff:      0.322D-04-0.580D-05-0.268D-02-0.133D-02 0.214D-01 0.907D-01
 Coeff:      0.109D+00-0.397D+00-0.750D+00 0.590D+00 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.48D-06 MaxDP=9.41D-04 DE=-5.28D-06 OVMax= 2.61D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.32D-06    CP:  8.55D-01  7.02D-01  1.02D+00  9.62D-01  8.60D-01
                    CP:  1.04D+00  1.11D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00
 E= -2905.10658112027     Delta-E=       -0.000002627557 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10658112027     IErMin=12 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-07 BMatP= 7.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-03-0.241D-05-0.380D-02-0.557D-03 0.102D-01 0.632D-01
 Coeff-Com:  0.140D+00 0.176D-01-0.392D+00-0.459D+00 0.649D+00 0.976D+00
 Coeff:      0.212D-03-0.241D-05-0.380D-02-0.557D-03 0.102D-01 0.632D-01
 Coeff:      0.140D+00 0.176D-01-0.392D+00-0.459D+00 0.649D+00 0.976D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.54D-06 MaxDP=1.17D-03 DE=-2.63D-06 OVMax= 1.62D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  8.55D-01  7.02D-01  1.02D+00  9.66D-01  8.52D-01
                    CP:  1.03D+00  1.10D+00  2.15D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.70D+00
 E= -2905.10658183481     Delta-E=       -0.000000714535 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10658183481     IErMin=13 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.31D-08 BMatP= 3.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-04 0.345D-06-0.891D-03 0.335D-03-0.929D-03 0.325D-02
 Coeff-Com:  0.250D-01 0.768D-01 0.439D-01-0.271D+00-0.110D+00 0.334D+00
 Coeff-Com:  0.900D+00
 Coeff:      0.771D-04 0.345D-06-0.891D-03 0.335D-03-0.929D-03 0.325D-02
 Coeff:      0.250D-01 0.768D-01 0.439D-01-0.271D+00-0.110D+00 0.334D+00
 Coeff:      0.900D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=8.51D-04 DE=-7.15D-07 OVMax= 4.62D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.25D-07    CP:  8.55D-01  7.02D-01  1.02D+00  9.68D-01  8.49D-01
                    CP:  1.03D+00  1.08D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.96D+00  1.37D+00
 E= -2905.10658190656     Delta-E=       -0.000000071753 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10658190656     IErMin=14 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 5.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04 0.303D-05 0.493D-03 0.456D-04-0.258D-02-0.112D-01
 Coeff-Com: -0.217D-01 0.937D-02 0.102D+00 0.272D-01-0.200D+00-0.114D+00
 Coeff-Com:  0.413D+00 0.797D+00
 Coeff:     -0.145D-04 0.303D-05 0.493D-03 0.456D-04-0.258D-02-0.112D-01
 Coeff:     -0.217D-01 0.937D-02 0.102D+00 0.272D-01-0.200D+00-0.114D+00
 Coeff:      0.413D+00 0.797D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=3.72D-04 DE=-7.18D-08 OVMax= 1.42D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  8.55D-01  7.02D-01  1.02D+00  9.69D-01  8.48D-01
                    CP:  1.03D+00  1.07D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  2.05D+00  1.60D+00  1.40D+00
 E= -2905.10658191718     Delta-E=       -0.000000010617 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10658191718     IErMin=15 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04 0.104D-05 0.176D-03-0.857D-05-0.164D-03-0.207D-02
 Coeff-Com: -0.673D-02-0.958D-02 0.107D-01 0.413D-01-0.190D-01-0.612D-01
 Coeff-Com: -0.520D-01 0.131D+00 0.967D+00
 Coeff:     -0.113D-04 0.104D-05 0.176D-03-0.857D-05-0.164D-03-0.207D-02
 Coeff:     -0.673D-02-0.958D-02 0.107D-01 0.413D-01-0.190D-01-0.612D-01
 Coeff:     -0.520D-01 0.131D+00 0.967D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=1.43D-04 DE=-1.06D-08 OVMax= 2.97D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  8.55D-01  7.02D-01  1.02D+00  9.69D-01  8.47D-01
                    CP:  1.03D+00  1.07D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  2.07D+00  1.67D+00  1.61D+00  1.27D+00
 E= -2905.10658191964     Delta-E=       -0.000000002466 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10658191964     IErMin=16 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-09 BMatP= 1.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05-0.787D-06-0.906D-04 0.828D-05 0.679D-03 0.245D-02
 Coeff-Com:  0.368D-02-0.610D-02-0.233D-01 0.515D-02 0.450D-01 0.154D-01
 Coeff-Com: -0.113D+00-0.178D+00 0.184D+00 0.106D+01
 Coeff:      0.125D-05-0.787D-06-0.906D-04 0.828D-05 0.679D-03 0.245D-02
 Coeff:      0.368D-02-0.610D-02-0.233D-01 0.515D-02 0.450D-01 0.154D-01
 Coeff:     -0.113D+00-0.178D+00 0.184D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=6.12D-05 DE=-2.47D-09 OVMax= 1.94D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.21D-08    CP:  8.55D-01  7.02D-01  1.02D+00  9.69D-01  8.47D-01
                    CP:  1.03D+00  1.07D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  2.08D+00  1.72D+00  1.68D+00  1.48D+00
                    CP:  1.64D+00
 E= -2905.10658192168     Delta-E=       -0.000000002036 Rises=F Damp=F
 DIIS: error= 9.95D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10658192168     IErMin=17 ErrMin= 9.95D-07
 ErrMax= 9.95D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.88D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-05-0.756D-06-0.104D-03 0.132D-04 0.125D-03 0.133D-02
 Coeff-Com:  0.405D-02 0.551D-02-0.784D-02-0.230D-01 0.147D-01 0.336D-01
 Coeff-Com:  0.156D-01-0.919D-01-0.482D+00 0.720D-01 0.146D+01
 Coeff:      0.629D-05-0.756D-06-0.104D-03 0.132D-04 0.125D-03 0.133D-02
 Coeff:      0.405D-02 0.551D-02-0.784D-02-0.230D-01 0.147D-01 0.336D-01
 Coeff:      0.156D-01-0.919D-01-0.482D+00 0.720D-01 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=4.09D-05 DE=-2.04D-09 OVMax= 2.87D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.13D-08    CP:  8.55D-01  7.02D-01  1.02D+00  9.69D-01  8.47D-01
                    CP:  1.03D+00  1.06D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  2.09D+00  1.75D+00  1.73D+00  1.68D+00
                    CP:  2.40D+00  2.39D+00
 E= -2905.10658192391     Delta-E=       -0.000000002226 Rises=F Damp=F
 DIIS: error= 7.67D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10658192391     IErMin=18 ErrMin= 7.67D-07
 ErrMax= 7.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-10 BMatP= 6.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.992D-06 0.845D-06 0.914D-04-0.484D-04-0.760D-03-0.234D-02
 Coeff-Com: -0.322D-02 0.748D-02 0.211D-01-0.791D-02-0.422D-01-0.126D-01
 Coeff-Com:  0.120D+00 0.174D+00-0.197D+00-0.110D+01 0.928D-01 0.195D+01
 Coeff:     -0.992D-06 0.845D-06 0.914D-04-0.484D-04-0.760D-03-0.234D-02
 Coeff:     -0.322D-02 0.748D-02 0.211D-01-0.791D-02-0.422D-01-0.126D-01
 Coeff:      0.120D+00 0.174D+00-0.197D+00-0.110D+01 0.928D-01 0.195D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=5.60D-05 DE=-2.23D-09 OVMax= 4.69D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  8.55D-01  7.02D-01  1.02D+00  9.69D-01  8.47D-01
                    CP:  1.03D+00  1.06D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  2.09D+00  1.77D+00  1.73D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00
 E= -2905.10658192631     Delta-E=       -0.000000002405 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10658192631     IErMin=19 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-10 BMatP= 4.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-05 0.746D-06 0.104D-03-0.138D-04-0.427D-03-0.202D-02
 Coeff-Com: -0.399D-02 0.157D-02 0.149D-01 0.719D-02-0.282D-01-0.227D-01
 Coeff-Com:  0.458D-01 0.124D+00 0.178D+00-0.499D+00-0.796D+00 0.815D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.421D-05 0.746D-06 0.104D-03-0.138D-04-0.427D-03-0.202D-02
 Coeff:     -0.399D-02 0.157D-02 0.149D-01 0.719D-02-0.282D-01-0.227D-01
 Coeff:      0.458D-01 0.124D+00 0.178D+00-0.499D+00-0.796D+00 0.815D+00
 Coeff:      0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=3.74D-05 DE=-2.40D-09 OVMax= 3.31D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  8.55D-01  7.03D-01  1.02D+00  9.69D-01  8.47D-01
                    CP:  1.03D+00  1.06D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  2.09D+00  1.78D+00  1.72D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2905.10658192702     Delta-E=       -0.000000000708 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10658192702     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.408D-06-0.185D-06-0.863D-05 0.134D-04 0.167D-03 0.346D-03
 Coeff-Com:  0.140D-03-0.236D-02-0.353D-02 0.457D-02 0.737D-02-0.524D-03
 Coeff-Com: -0.298D-01-0.299D-01 0.103D+00 0.259D+00-0.227D+00-0.453D+00
 Coeff-Com:  0.279D+00 0.109D+01
 Coeff:     -0.408D-06-0.185D-06-0.863D-05 0.134D-04 0.167D-03 0.346D-03
 Coeff:      0.140D-03-0.236D-02-0.353D-02 0.457D-02 0.737D-02-0.524D-03
 Coeff:     -0.298D-01-0.299D-01 0.103D+00 0.259D+00-0.227D+00-0.453D+00
 Coeff:      0.279D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.65D-05 DE=-7.08D-10 OVMax= 1.24D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10658192708     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.74D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10658192708     IErMin=20 ErrMin= 2.74D-08
 ErrMax= 2.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-12 BMatP= 2.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-06-0.752D-05 0.320D-05 0.420D-04 0.179D-03 0.314D-03
 Coeff-Com: -0.350D-03-0.148D-02-0.849D-04 0.315D-02 0.133D-02-0.733D-02
 Coeff-Com: -0.133D-01 0.137D-02 0.706D-01 0.371D-01-0.129D+00-0.597D-01
 Coeff-Com:  0.154D+00 0.943D+00
 Coeff:      0.168D-06-0.752D-05 0.320D-05 0.420D-04 0.179D-03 0.314D-03
 Coeff:     -0.350D-03-0.148D-02-0.849D-04 0.315D-02 0.133D-02-0.733D-02
 Coeff:     -0.133D-01 0.137D-02 0.706D-01 0.371D-01-0.129D+00-0.597D-01
 Coeff:      0.154D+00 0.943D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=6.78D-06 DE=-6.09D-11 OVMax= 1.36D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.59D-08    CP:  1.00D+00
 E= -2905.10658192717     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 2.82D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10658192717     IErMin=19 ErrMin= 2.74D-08
 ErrMax= 2.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-12 BMatP= 2.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.742D-06-0.138D-05-0.125D-04 0.134D-04 0.884D-04 0.242D-03
 Coeff-Com:  0.144D-03-0.777D-03-0.339D-03 0.396D-03 0.359D-02 0.143D-02
 Coeff-Com: -0.218D-01-0.300D-01 0.663D-01 0.508D-01-0.879D-01-0.191D+00
 Coeff-Com:  0.356D+00 0.852D+00
 Coeff:     -0.742D-06-0.138D-05-0.125D-04 0.134D-04 0.884D-04 0.242D-03
 Coeff:      0.144D-03-0.777D-03-0.339D-03 0.396D-03 0.359D-02 0.143D-02
 Coeff:     -0.218D-01-0.300D-01 0.663D-01 0.508D-01-0.879D-01-0.191D+00
 Coeff:      0.356D+00 0.852D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.09D-09 MaxDP=2.37D-06 DE=-9.28D-11 OVMax= 4.86D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.06D-09    CP:  1.00D+00  1.28D+00
 E= -2905.10658192708     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10658192717     IErMin=20 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-06-0.203D-05-0.102D-04-0.136D-04 0.362D-04 0.102D-03
 Coeff-Com: -0.474D-04-0.314D-03 0.510D-04 0.953D-03 0.144D-02-0.146D-02
 Coeff-Com: -0.102D-01-0.510D-02 0.229D-01 0.882D-02-0.334D-01-0.211D+00
 Coeff-Com:  0.278D-01 0.120D+01
 Coeff:     -0.273D-06-0.203D-05-0.102D-04-0.136D-04 0.362D-04 0.102D-03
 Coeff:     -0.474D-04-0.314D-03 0.510D-04 0.953D-03 0.144D-02-0.146D-02
 Coeff:     -0.102D-01-0.510D-02 0.229D-01 0.882D-02-0.334D-01-0.211D+00
 Coeff:      0.278D-01 0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.77D-09 MaxDP=1.32D-06 DE= 9.28D-11 OVMax= 4.41D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.71D-09    CP:  1.00D+00  1.27D+00  1.12D+00
 E= -2905.10658192711     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10658192717     IErMin=20 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-13 BMatP= 2.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-05 0.156D-05-0.137D-04-0.690D-04-0.571D-04 0.209D-03
 Coeff-Com:  0.719D-04-0.105D-03-0.793D-03-0.197D-03 0.495D-02 0.606D-02
 Coeff-Com: -0.146D-01-0.105D-01 0.184D-01 0.417D-01-0.716D-01-0.189D+00
 Coeff-Com: -0.565D-01 0.127D+01
 Coeff:      0.338D-05 0.156D-05-0.137D-04-0.690D-04-0.571D-04 0.209D-03
 Coeff:      0.719D-04-0.105D-03-0.793D-03-0.197D-03 0.495D-02 0.606D-02
 Coeff:     -0.146D-01-0.105D-01 0.184D-01 0.417D-01-0.716D-01-0.189D+00
 Coeff:     -0.565D-01 0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.87D-09 MaxDP=6.93D-07 DE=-3.27D-11 OVMax= 3.84D-07

 Error on total polarization charges =  0.01676
 SCF Done:  E(UBHandHLYP) =  -2905.10658193     A.U. after   24 cycles
            NFock= 24  Conv=0.29D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900745312988D+03 PE=-1.117047356622D+04 EE= 3.216556123024D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 18:05:51 2021, MaxMem=  4294967296 cpu:     11387.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10095734D+03


 **** Warning!!: The largest beta MO coefficient is  0.98973855D+02

 Leave Link  801 at Tue Aug  3 18:05:51 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 18:05:52 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 18:05:52 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 18:20:26 2021, MaxMem=  4294967296 cpu:     13891.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.75D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 5.11D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-01 1.64D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-03 7.08D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.50D-05 6.50D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.43D-07 4.87D-05.
    102 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.15D-09 4.64D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.97D-11 4.68D-07.
      4 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.57D-13 4.32D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.21D-14 5.02D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-16 1.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 19:48:53 2021, MaxMem=  4294967296 cpu:     84795.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Aug  3 19:49:12 2021, MaxMem=  4294967296 cpu:       306.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 19:49:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 19:59:04 2021, MaxMem=  4294967296 cpu:      9455.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.13747079D-01-3.36903703D+00 6.98102245D-01
 Polarizability= 2.42363188D+02 2.65437142D+00 2.09948744D+02
                -4.67420911D+00 1.21478004D+00 1.97271132D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000100462   -0.000381405    0.000067843
      2        6          -0.000215839    0.000214983   -0.000233427
      3        6          -0.000018381   -0.000004243    0.000045555
      4        1           0.000002486   -0.000042074    0.000039496
      5        1          -0.000009360   -0.000025232   -0.000017242
      6        1           0.000015635   -0.000013801   -0.000030725
      7        6           0.000139868   -0.000156783    0.000133493
      8        1          -0.000025836   -0.000469555   -0.000306057
      9        1           0.000021551    0.000004102    0.000051440
     10        1          -0.000040801    0.000007298   -0.000055380
     11        6          -0.000166250    0.000026368   -0.000127388
     12        8          -0.000139256    0.000122466    0.000152952
     13        7           0.000099322    0.000173221   -0.000075073
     14        1          -0.000130114    0.000077405    0.000039534
     15        1           0.000392021    0.000255037    0.000509291
     16       29           0.000132593    0.000203657   -0.000147910
     17        1           0.000322332   -0.000724842   -0.001762961
     18        1           0.000237119   -0.000067852   -0.000218031
     19        1           0.000320370   -0.000080687   -0.000417999
     20        6          -0.000261685   -0.000077378    0.001270468
     21        6           0.001551239    0.003462092    0.004529262
     22        1          -0.000772419   -0.000415672   -0.000827115
     23        6           0.000427033    0.000582484   -0.000278219
     24        1           0.000096053   -0.000184330   -0.000287788
     25        8           0.000132875   -0.001121056   -0.000061877
     26        6          -0.002758076    0.001763876   -0.004503468
     27        1           0.000212405   -0.000413273    0.000403339
     28        7          -0.002055644   -0.000671797    0.002246263
     29        6          -0.002586138   -0.004318433   -0.001818581
     30        8           0.001382430    0.004329595    0.002798540
     31        1           0.000438026    0.001194426    0.000803062
     32        1           0.000073690   -0.000219807   -0.000048654
     33       17          -0.000354392    0.000057882   -0.000435162
     34        1          -0.000119620    0.000026187   -0.000069790
     35        1           0.000221865   -0.000001958   -0.000190833
     36        8          -0.000051519   -0.000029648    0.000047716
     37        1           0.000068455    0.000057449    0.000023339
     38        1           0.002233459   -0.004994816   -0.001326099
     39        1           0.001155559   -0.000394767   -0.000845536
     40        1           0.000129406    0.002250883    0.000923721
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004994816 RMS     0.001246468
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Tue Aug  3 19:59:04 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004084353 RMS     0.000628906
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62891D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.10D-02 DEPred=-1.18D-02 R= 9.33D-01
 TightC=F SS=  1.41D+00  RLast= 1.05D+00 DXNew= 2.4000D+00 3.1604D+00
 Trust test= 9.33D-01 RLast= 1.05D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00051   0.00059   0.00139   0.00172   0.00185
     Eigenvalues ---    0.00264   0.00270   0.00292   0.00362   0.00474
     Eigenvalues ---    0.00635   0.01007   0.01233   0.01955   0.02042
     Eigenvalues ---    0.02109   0.02665   0.02789   0.03114   0.03405
     Eigenvalues ---    0.03489   0.03698   0.03747   0.03858   0.04070
     Eigenvalues ---    0.04260   0.04406   0.04464   0.04544   0.04632
     Eigenvalues ---    0.04667   0.04689   0.04764   0.04801   0.04848
     Eigenvalues ---    0.04856   0.04894   0.04930   0.04962   0.05014
     Eigenvalues ---    0.05186   0.05232   0.05645   0.05848   0.05910
     Eigenvalues ---    0.06167   0.07286   0.08087   0.08127   0.09358
     Eigenvalues ---    0.10224   0.12617   0.12648   0.12817   0.12972
     Eigenvalues ---    0.13019   0.13325   0.13536   0.13909   0.14073
     Eigenvalues ---    0.15217   0.15268   0.15494   0.15565   0.15904
     Eigenvalues ---    0.16199   0.17242   0.17298   0.19073   0.19167
     Eigenvalues ---    0.19691   0.19835   0.20463   0.21186   0.25187
     Eigenvalues ---    0.25538   0.25927   0.27222   0.28762   0.30555
     Eigenvalues ---    0.30664   0.31680   0.31752   0.31924   0.34258
     Eigenvalues ---    0.34289   0.34819   0.34906   0.35015   0.35064
     Eigenvalues ---    0.35172   0.35232   0.35295   0.35411   0.35476
     Eigenvalues ---    0.35820   0.36120   0.36145   0.36171   0.36253
     Eigenvalues ---    0.36330   0.36507   0.38146   0.46919   0.47251
     Eigenvalues ---    0.47510   0.47536   0.48532   0.50380   0.54983
     Eigenvalues ---    0.55171   0.71878   0.80985   0.88182
 RFO step:  Lambda=-3.10848109D-03 EMin= 5.07793645D-04
 Quintic linear search produced a step of  0.24252.
 Iteration  1 RMS(Cart)=  0.10287252 RMS(Int)=  0.00375867
 Iteration  2 RMS(Cart)=  0.00651738 RMS(Int)=  0.00055998
 Iteration  3 RMS(Cart)=  0.00001982 RMS(Int)=  0.00055989
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00055989
 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91360   0.00013  -0.00065   0.00080   0.00015   2.91375
    R2        2.86426  -0.00022   0.00045  -0.00162  -0.00117   2.86309
    R3        2.78215   0.00066  -0.00054   0.00309   0.00255   2.78470
    R4        2.05422   0.00002   0.00017  -0.00007   0.00010   2.05431
    R5        2.88226  -0.00002   0.00020  -0.00011   0.00009   2.88235
    R6        2.88114   0.00056  -0.00060   0.00243   0.00183   2.88297
    R7        2.05628  -0.00006   0.00006  -0.00031  -0.00025   2.05603
    R8        2.05267  -0.00005   0.00006  -0.00023  -0.00017   2.05250
    R9        2.05103   0.00000  -0.00002   0.00003   0.00000   2.05104
   R10        2.04677   0.00004  -0.00003   0.00016   0.00013   2.04690
   R11        2.05341  -0.00005  -0.00023   0.00012  -0.00011   2.05330
   R12        2.05260  -0.00005  -0.00002  -0.00030  -0.00033   2.05227
   R13        2.05005   0.00000   0.00008  -0.00013  -0.00004   2.05000
   R14        2.28334  -0.00019  -0.00015  -0.00069  -0.00085   2.28249
   R15        2.46823  -0.00006   0.00026   0.00042   0.00068   2.46891
   R16        1.90536   0.00010  -0.00004   0.00034   0.00030   1.90566
   R17        1.90885   0.00009  -0.00009   0.00079   0.00070   1.90955
   R18        3.81395   0.00004  -0.00008   0.00548   0.00540   3.81935
   R19        3.84527  -0.00002  -0.00434  -0.00331  -0.00742   3.83785
   R20        3.92433   0.00011  -0.00448  -0.01564  -0.02043   3.90391
   R21        4.33912   0.00020  -0.00075  -0.00242  -0.00317   4.33596
   R22        2.05119  -0.00007  -0.00050   0.00070   0.00020   2.05139
   R23        2.05320  -0.00027  -0.00001  -0.00134  -0.00136   2.05184
   R24        2.05458  -0.00003  -0.00020   0.00049   0.00029   2.05487
   R25        2.88540   0.00019  -0.00168  -0.00022  -0.00191   2.88350
   R26        2.04911   0.00016  -0.00041   0.00093   0.00052   2.04962
   R27        2.87584   0.00128   0.00345   0.00007   0.00352   2.87936
   R28        2.88638   0.00231   0.01534  -0.00624   0.00910   2.89548
   R29        2.05337   0.00024  -0.00084   0.00128   0.00044   2.05381
   R30        2.05125   0.00026   0.00174  -0.00035   0.00139   2.05264
   R31        2.04970   0.00008  -0.00035   0.00034   0.00000   2.04970
   R32        2.44839   0.00072   0.00531  -0.00342   0.00189   2.45028
   R33        1.81676  -0.00002  -0.00048   0.00025  -0.00023   1.81653
   R34        2.78328   0.00103   0.00568  -0.00631  -0.00029   2.78299
   R35        2.84676   0.00142   0.00882  -0.00372   0.00511   2.85187
   R36        2.04853   0.00408   0.02125  -0.01581   0.00543   2.05396
   R37        1.90620   0.00003  -0.00101   0.00162   0.00062   1.90681
   R38        1.90612  -0.00114   0.00128  -0.00303  -0.00175   1.90437
   R39        2.29825   0.00025   0.00353  -0.00504  -0.00179   2.29646
   R40        1.81515  -0.00001  -0.00001  -0.00005  -0.00006   1.81509
    A1        2.03665  -0.00064   0.00414  -0.00993  -0.00579   2.03087
    A2        1.96631   0.00080   0.00093   0.00258   0.00351   1.96982
    A3        1.89167   0.00019  -0.00105   0.00523   0.00419   1.89585
    A4        1.86632  -0.00007  -0.00203   0.00547   0.00343   1.86974
    A5        1.82853   0.00006  -0.00170  -0.00027  -0.00197   1.82656
    A6        1.86232  -0.00038  -0.00082  -0.00296  -0.00380   1.85853
    A7        1.96993   0.00015  -0.00078   0.00092   0.00013   1.97006
    A8        1.97421  -0.00007   0.00158  -0.00295  -0.00138   1.97284
    A9        1.81123   0.00001  -0.00038   0.00162   0.00124   1.81247
   A10        1.94974  -0.00022   0.00021  -0.00251  -0.00230   1.94744
   A11        1.86537  -0.00004   0.00000   0.00014   0.00014   1.86551
   A12        1.88236   0.00020  -0.00077   0.00350   0.00274   1.88509
   A13        1.94153  -0.00001  -0.00003  -0.00003  -0.00006   1.94147
   A14        1.90806   0.00003   0.00013   0.00024   0.00038   1.90844
   A15        1.95311  -0.00003  -0.00001  -0.00049  -0.00051   1.95261
   A16        1.88168   0.00000   0.00004   0.00018   0.00021   1.88189
   A17        1.89088   0.00002  -0.00009   0.00020   0.00011   1.89099
   A18        1.88641   0.00000  -0.00003  -0.00008  -0.00012   1.88630
   A19        1.96401   0.00067  -0.00130   0.00504   0.00373   1.96774
   A20        1.94552  -0.00013   0.00090  -0.00328  -0.00238   1.94314
   A21        1.91478  -0.00011  -0.00021   0.00033   0.00012   1.91490
   A22        1.89035  -0.00035   0.00113  -0.00443  -0.00329   1.88706
   A23        1.86603  -0.00011  -0.00070   0.00313   0.00242   1.86845
   A24        1.87957   0.00000   0.00018  -0.00079  -0.00061   1.87896
   A25        2.13962  -0.00024  -0.00130   0.00243   0.00112   2.14074
   A26        1.99974   0.00015   0.00106  -0.00184  -0.00078   1.99896
   A27        2.14302   0.00008   0.00018  -0.00049  -0.00032   2.14270
   A28        1.90752   0.00029  -0.00052  -0.00067  -0.00122   1.90630
   A29        1.92251   0.00067   0.00022   0.00350   0.00356   1.92607
   A30        1.97111  -0.00125  -0.00132  -0.00193  -0.00322   1.96789
   A31        1.85877  -0.00033   0.00091  -0.00467  -0.00364   1.85513
   A32        1.92160   0.00069  -0.00006   0.01027   0.01021   1.93181
   A33        1.87889  -0.00002   0.00094  -0.00668  -0.00571   1.87318
   A34        1.58938   0.00002   0.00189   0.00257   0.00448   1.59386
   A35        1.65263   0.00067  -0.00137   0.01432   0.01176   1.66439
   A36        1.40748  -0.00025  -0.00214  -0.00393  -0.00707   1.40042
   A37        1.64499   0.00005  -0.00434   0.01229   0.00910   1.65409
   A38        2.62079  -0.00014   0.01137   0.02386   0.03548   2.65627
   A39        1.88385   0.00026  -0.00113   0.00346   0.00230   1.88615
   A40        1.95401   0.00010   0.00053  -0.00050   0.00001   1.95402
   A41        1.88281  -0.00016   0.00058  -0.00437  -0.00380   1.87901
   A42        1.96093  -0.00014   0.00533  -0.00238   0.00295   1.96388
   A43        1.86157   0.00018  -0.00250   0.00390   0.00143   1.86299
   A44        1.91670  -0.00023  -0.00305   0.00001  -0.00304   1.91366
   A45        1.87772  -0.00028   0.00260   0.00403   0.00657   1.88429
   A46        1.90009  -0.00043  -0.00530  -0.00629  -0.01160   1.88849
   A47        1.84177   0.00026  -0.00473   0.00416  -0.00065   1.84113
   A48        1.94112   0.00090  -0.00079   0.01073   0.01001   1.95113
   A49        1.96006   0.00061  -0.00639   0.01156   0.00509   1.96515
   A50        1.93846  -0.00112   0.01395  -0.02420  -0.01025   1.92820
   A51        1.94292   0.00069   0.00244   0.00323   0.00564   1.94856
   A52        1.94973  -0.00002   0.00262  -0.00708  -0.00447   1.94526
   A53        1.91583   0.00001  -0.00216   0.00354   0.00137   1.91720
   A54        1.89507  -0.00062   0.00094  -0.00707  -0.00617   1.88890
   A55        1.87004   0.00011  -0.00149   0.00743   0.00591   1.87594
   A56        1.88768  -0.00019  -0.00257   0.00040  -0.00217   1.88551
   A57        1.93292   0.00011  -0.00149   0.00113  -0.00035   1.93256
   A58        2.02574   0.00036   0.01091  -0.02736  -0.01742   2.00832
   A59        2.03404  -0.00038  -0.00739  -0.02661  -0.03392   2.00012
   A60        1.89342  -0.00082  -0.01021   0.00552  -0.00487   1.88855
   A61        1.88383  -0.00102  -0.00830   0.00051  -0.01045   1.87339
   A62        1.82887   0.00161   0.01153   0.03048   0.04291   1.87178
   A63        1.76933   0.00053   0.00502   0.03250   0.03781   1.80714
   A64        1.96500   0.00082   0.01401   0.00560   0.01822   1.98322
   A65        1.82661   0.00002  -0.00044   0.01878   0.01896   1.84557
   A66        1.92707  -0.00006  -0.01023  -0.00863  -0.01899   1.90808
   A67        1.95472  -0.00034  -0.01001  -0.00386  -0.01421   1.94051
   A68        1.91764  -0.00006   0.00730   0.00246   0.01103   1.92867
   A69        1.86892  -0.00044  -0.00196  -0.01510  -0.01737   1.85155
   A70        2.01860   0.00020  -0.00025  -0.00797  -0.00804   2.01056
   A71        2.14438  -0.00008  -0.00099  -0.00091  -0.00189   2.14249
   A72        2.11404   0.00007   0.00657   0.01184   0.01464   2.12869
   A73        1.98287   0.00055   0.00496   0.01735   0.01829   2.00116
   A74        1.92107  -0.00014   0.00018  -0.00138  -0.00120   1.91987
   A75        2.99686  -0.00023  -0.00026  -0.00137  -0.00259   2.99427
   A76        3.08029  -0.00106   0.01164  -0.05115  -0.03954   3.04075
    D1       -1.33393   0.00005   0.00625  -0.01996  -0.01369  -1.34762
    D2        0.90124  -0.00018   0.00723  -0.02521  -0.01797   0.88326
    D3        2.93636   0.00003   0.00686  -0.02151  -0.01464   2.92172
    D4        2.78026  -0.00001   0.00480  -0.02152  -0.01672   2.76354
    D5       -1.26776  -0.00025   0.00578  -0.02678  -0.02100  -1.28876
    D6        0.76736  -0.00003   0.00541  -0.02307  -0.01767   0.74970
    D7        0.72360  -0.00014   0.00595  -0.02279  -0.01685   0.70675
    D8        2.95876  -0.00038   0.00692  -0.02804  -0.02113   2.93763
    D9       -1.28930  -0.00016   0.00655  -0.02434  -0.01779  -1.30710
   D10       -2.44250  -0.00022  -0.01906   0.01993   0.00087  -2.44162
   D11        0.74136  -0.00022  -0.01711   0.01735   0.00025   0.74161
   D12       -0.22339   0.00030  -0.01640   0.02056   0.00415  -0.21924
   D13        2.96046   0.00030  -0.01444   0.01798   0.00353   2.96399
   D14        1.74907  -0.00013  -0.01896   0.01938   0.00042   1.74949
   D15       -1.35027  -0.00013  -0.01701   0.01681  -0.00020  -1.35046
   D16       -1.28759  -0.00042   0.02309  -0.01893   0.00415  -1.28344
   D17        0.74884  -0.00026   0.02401  -0.02297   0.00107   0.74990
   D18        2.85021  -0.00066   0.02447  -0.03033  -0.00588   2.84433
   D19        2.73558  -0.00010   0.01858  -0.01215   0.00642   2.74200
   D20       -1.51117   0.00005   0.01950  -0.01618   0.00334  -1.50783
   D21        0.59020  -0.00034   0.01996  -0.02355  -0.00360   0.58660
   D22        0.78628   0.00003   0.02181  -0.01295   0.00885   0.79513
   D23        2.82271   0.00019   0.02273  -0.01698   0.00577   2.82847
   D24       -1.35910  -0.00021   0.02319  -0.02434  -0.00118  -1.36028
   D25       -0.88730  -0.00008   0.00330  -0.00625  -0.00295  -0.89024
   D26       -2.96342  -0.00009   0.00319  -0.00660  -0.00342  -2.96684
   D27        1.23053  -0.00008   0.00315  -0.00635  -0.00320   1.22732
   D28       -3.13518   0.00008   0.00161  -0.00080   0.00081  -3.13437
   D29        1.07188   0.00006   0.00150  -0.00116   0.00034   1.07222
   D30       -1.01736   0.00007   0.00146  -0.00091   0.00055  -1.01681
   D31        1.09288  -0.00002   0.00243  -0.00374  -0.00131   1.09157
   D32       -0.98325  -0.00003   0.00232  -0.00410  -0.00178  -0.98503
   D33       -3.07249  -0.00002   0.00228  -0.00384  -0.00157  -3.07405
   D34        0.95732  -0.00010   0.00983  -0.02246  -0.01264   0.94468
   D35       -1.17043  -0.00003   0.00864  -0.01793  -0.00930  -1.17973
   D36        3.03243   0.00012   0.00798  -0.01510  -0.00712   3.02531
   D37       -3.08025  -0.00014   0.01027  -0.02587  -0.01560  -3.09585
   D38        1.07519  -0.00007   0.00907  -0.02134  -0.01226   1.06292
   D39       -1.00514   0.00008   0.00841  -0.01850  -0.01009  -1.01522
   D40       -1.03534  -0.00019   0.00991  -0.02497  -0.01507  -1.05041
   D41        3.12009  -0.00013   0.00871  -0.02044  -0.01173   3.10836
   D42        1.03977   0.00002   0.00805  -0.01761  -0.00955   1.03021
   D43        3.09227  -0.00003  -0.00087   0.00064  -0.00023   3.09204
   D44       -0.00697  -0.00002   0.00112  -0.00201  -0.00089  -0.00786
   D45       -2.34250  -0.00027   0.00257   0.00966   0.01293  -2.32957
   D46        1.31060  -0.00026  -0.00914  -0.01783  -0.02692   1.28369
   D47        1.80316  -0.00028   0.00423   0.00434   0.00927   1.81243
   D48       -0.82692  -0.00026  -0.00748  -0.02315  -0.03058  -0.85750
   D49       -0.21637  -0.00024   0.00266   0.00819   0.01143  -0.20494
   D50       -2.84645  -0.00022  -0.00905  -0.01930  -0.02842  -2.87487
   D51       -2.17785   0.00049  -0.01675   0.06512   0.04788  -2.12997
   D52        1.98602   0.00024  -0.01087   0.04570   0.03481   2.02083
   D53       -0.06408   0.00063  -0.00147   0.05316   0.05132  -0.01276
   D54        1.91010   0.00034  -0.01365   0.05304   0.03891   1.94900
   D55       -0.20922   0.00009  -0.00777   0.03362   0.02584  -0.18338
   D56       -2.25932   0.00048   0.00163   0.04108   0.04235  -2.21697
   D57       -0.08806   0.00033  -0.01357   0.04986   0.03600  -0.05206
   D58       -2.20738   0.00008  -0.00769   0.03044   0.02293  -2.18445
   D59        2.02571   0.00047   0.00171   0.03789   0.03944   2.06515
   D60        0.13003   0.00061  -0.01752   0.04518   0.02680   0.15683
   D61       -1.99715   0.00055  -0.01294   0.03446   0.02089  -1.97626
   D62        2.28037   0.00108  -0.00543   0.04600   0.03995   2.32032
   D63        2.75460   0.00050  -0.00497   0.06764   0.06228   2.81687
   D64        0.62742   0.00044  -0.00039   0.05692   0.05637   0.68379
   D65       -1.37824   0.00096   0.00713   0.06847   0.07542  -1.30282
   D66       -3.10569  -0.00186   0.01201  -0.15004  -0.13861   3.03888
   D67        0.09720  -0.00080   0.00037  -0.09889  -0.09907  -0.00187
   D68       -1.33690  -0.00052   0.01627  -0.10740  -0.09000  -1.42690
   D69       -0.99340  -0.00021   0.00588  -0.01664  -0.01073  -1.00413
   D70       -3.07279  -0.00004   0.01118  -0.01769  -0.00652  -3.07930
   D71        1.02577   0.00028  -0.00184  -0.00280  -0.00465   1.02113
   D72       -3.11669  -0.00052   0.00316  -0.01906  -0.01589  -3.13258
   D73        1.08711  -0.00035   0.00845  -0.02010  -0.01168   1.07543
   D74       -1.09752  -0.00003  -0.00457  -0.00522  -0.00981  -1.10732
   D75        1.09767  -0.00050   0.00489  -0.02244  -0.01753   1.08014
   D76       -0.98172  -0.00033   0.01018  -0.02349  -0.01331  -0.99503
   D77        3.11684  -0.00001  -0.00284  -0.00861  -0.01144   3.10540
   D78       -3.03889  -0.00067   0.02071  -0.04780  -0.02705  -3.06594
   D79        1.12248  -0.00035   0.01604  -0.03602  -0.01996   1.10252
   D80       -0.97136  -0.00010   0.01900  -0.03432  -0.01527  -0.98663
   D81       -0.97292  -0.00074   0.02008  -0.04036  -0.02033  -0.99326
   D82       -3.09475  -0.00041   0.01541  -0.02859  -0.01324  -3.10799
   D83        1.09460  -0.00017   0.01837  -0.02689  -0.00855   1.08605
   D84        1.22373  -0.00010   0.02150  -0.03542  -0.01390   1.20983
   D85       -0.89809   0.00022   0.01684  -0.02364  -0.00681  -0.90490
   D86       -2.99193   0.00046   0.01980  -0.02194  -0.00213  -2.99405
   D87        3.06367  -0.00028   0.04820   0.05592   0.10383  -3.11569
   D88        0.81448   0.00129   0.05696   0.11091   0.16844   0.98291
   D89       -1.16723   0.00141   0.06256   0.08164   0.14407  -1.02316
   D90        1.02288  -0.00042   0.05148   0.04257   0.09365   1.11653
   D91       -1.22631   0.00115   0.06024   0.09757   0.15826  -1.06805
   D92        3.07517   0.00127   0.06585   0.06829   0.13389  -3.07412
   D93       -1.16320  -0.00121   0.04651   0.03833   0.08452  -1.07869
   D94        2.87079   0.00036   0.05527   0.09332   0.14913   3.01992
   D95        0.88908   0.00048   0.06087   0.06405   0.12476   1.01384
   D96       -2.97492  -0.00218  -0.03524  -0.06328  -0.09803  -3.07294
   D97        0.04863  -0.00040  -0.00221  -0.03423  -0.03694   0.01169
   D98       -2.61166   0.00104   0.04088   0.06509   0.10662  -2.50504
   D99       -0.55879   0.00139   0.04332   0.09019   0.13340  -0.42539
   D100       1.51592   0.00059   0.03948   0.07046   0.10994   1.62586
   D101      -0.29147  -0.00017   0.03225   0.00298   0.03549  -0.25598
   D102       1.76140   0.00018   0.03469   0.02808   0.06227   1.82367
   D103      -2.44707  -0.00063   0.03085   0.00836   0.03881  -2.40826
   D104       1.58386   0.00072   0.03988   0.05235   0.09253   1.67639
   D105      -2.64646   0.00107   0.04232   0.07745   0.11931  -2.52715
   D106      -0.57175   0.00026   0.03848   0.05773   0.09585  -0.47590
   D107      -0.52634   0.00017  -0.00562  -0.13213  -0.13657  -0.66291
   D108       2.73107  -0.00156  -0.03688  -0.15973  -0.19593   2.53514
   D109      -2.84210   0.00100  -0.00622  -0.06938  -0.07456  -2.91666
   D110       0.41531  -0.00073  -0.03748  -0.09697  -0.13392   0.28139
   D111       1.52471  -0.00066  -0.01846  -0.11666  -0.13465   1.39006
   D112      -1.50107  -0.00240  -0.04972  -0.14425  -0.19400  -1.69507
   D113       2.94790  -0.00097  -0.01580   0.10633   0.09259   3.04049
   D114      -0.31802   0.00092   0.01798   0.13557   0.15617  -0.16186
         Item               Value     Threshold  Converged?
 Maximum Force            0.004084     0.000450     NO 
 RMS     Force            0.000629     0.000300     NO 
 Maximum Displacement     0.447446     0.001800     NO 
 RMS     Displacement     0.103147     0.001200     NO 
 Predicted change in Energy=-2.271768D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 19:59:07 2021, MaxMem=  4294967296 cpu:        35.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.813781    0.117817    0.002158
      2          6           0       -4.056027   -0.374485    0.771502
      3          6           0       -5.365520   -0.001738    0.083938
      4          1           0       -5.395809    1.056837   -0.157308
      5          1           0       -6.194997   -0.214369    0.750846
      6          1           0       -5.516041   -0.564028   -0.829537
      7          6           0       -4.000956   -1.862203    1.104845
      8          1           0       -3.094921   -2.140369    1.636195
      9          1           0       -4.066779   -2.470789    0.207784
     10          1           0       -4.837663   -2.125433    1.743167
     11          6           0       -2.418044   -0.684598   -1.220543
     12          8           0       -1.267529   -0.928555   -1.495654
     13          7           0       -1.617540    0.226472    0.855797
     14          1           0       -1.711361    1.029765    1.458172
     15          1           0       -1.545669   -0.577168    1.464145
     16         29           0        0.096568    0.329721   -0.210068
     17          1           0        4.615535   -1.720508   -0.341178
     18          1           0        4.300245    0.147380    1.244120
     19          1           0        4.185632    1.293580   -0.085099
     20          6           0        4.596794    0.333089    0.216256
     21          6           0        4.174491   -0.800990   -0.713172
     22          1           0        4.319387    0.369242   -2.539101
     23          6           0        4.668024   -0.578564   -2.137459
     24          1           0        4.336055   -1.371577   -2.801369
     25          8           0        2.846362   -2.226530    1.343276
     26          6           0        2.660934   -1.039126   -0.701370
     27          1           0        5.676369    0.436030    0.198756
     28          7           0        1.849054    0.081218   -1.205865
     29          6           0        2.097541   -1.433664    0.641927
     30          8           0        0.993720   -1.078896    1.005944
     31          1           0        2.401628   -2.484463    2.155505
     32          1           0        5.752408   -0.559828   -2.152743
     33         17           0       -0.223635    2.487126   -0.922639
     34          1           0       -4.020546    0.181186    1.706233
     35          1           0       -3.013737    1.116713   -0.377317
     36          8           0       -3.418609   -1.048405   -1.977795
     37          1           0       -3.092249   -1.512312   -2.752942
     38          1           0        2.447716   -1.900091   -1.329584
     39          1           0        2.341348    0.957479   -1.116533
     40          1           0        1.660493   -0.034153   -2.189071
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541891   0.000000
     3  C    2.555847   1.525273   0.000000
     4  H    2.752100   2.169421   1.086139   0.000000
     5  H    3.479009   2.145054   1.085362   1.754825   0.000000
     6  H    2.908408   2.175061   1.083173   1.758849   1.755236
     7  C    2.558473   1.525600   2.523018   3.472670   2.766675
     8  H    2.801521   2.188553   3.484087   4.328148   3.755501
     9  H    2.883256   2.170803   2.792541   3.787316   3.148915
    10  H    3.487031   2.149630   2.746226   3.748356   2.545432
    11  C    1.515083   2.597576   3.294782   3.609730   4.286358
    12  O    2.393581   3.636305   4.488612   4.772384   5.462305
    13  N    1.473600   2.512862   3.833432   3.998900   4.599833
    14  H    2.041313   2.817959   4.037994   4.023141   4.706504
    15  H    2.056336   2.612036   4.102116   4.485828   4.717698
    16  Cu   2.925761   4.324747   5.480029   5.540549   6.387737
    17  H    7.661074   8.845667  10.136881  10.391076  10.969438
    18  H    7.221683   8.385880   9.736286   9.838931  10.513053
    19  H    7.098015   8.452287   9.640069   9.584637  10.522841
    20  C    7.416792   8.699441   9.968817  10.025740  10.818884
    21  C    7.084621   8.374222   9.606561   9.764791  10.488745
    22  H    7.576496   9.036635  10.040686  10.026502  11.032526
    23  C    7.812830   9.198520  10.292684  10.386350  11.246341
    24  H    7.822929   9.175328  10.213816  10.372919  11.174097
    25  O    6.271506   7.169378   8.600619   8.998091   9.281484
    26  C    5.639678   6.908594   8.131227   8.342672   9.012029
    27  H    8.498386   9.782868  11.051160  11.095283  11.901982
    28  N    4.816917   6.244007   7.329430   7.385075   8.283891
    29  C    5.190133   6.245403   7.619649   7.936729   8.382407
    30  O    4.115431   5.104028   6.515389   6.836709   7.245008
    31  H    6.213635   6.933166   8.413317   8.870735   9.001576
    32  H    8.859030  10.236746  11.354407  11.440198  12.300028
    33  Cl   3.630115   5.074068   5.800571   5.420594   6.764303
    34  H    2.089060   1.088004   2.115244   2.476065   2.407793
    35  H    1.087096   2.151704   2.644726   2.392960   3.628354
    36  O    2.376153   2.901570   3.022701   3.414021   3.981135
    37  H    3.213322   3.826908   3.936685   4.317896   4.856772
    38  H    5.790410   7.002908   8.163851   8.463955   9.048002
    39  H    5.341522   6.801854   7.858565   7.797024   8.816435
    40  H    4.984346   6.446660   7.384612   7.423592   8.389537
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.778952   0.000000
     8  H    3.798224   1.086558   0.000000
     9  H    2.610007   1.086014   1.758988   0.000000
    10  H    3.084961   1.084815   1.746086   1.752408   0.000000
    11  C    3.124901   3.049556   3.276947   2.819383   4.088293
    12  O    4.315837   3.886634   3.823131   3.621600   4.966723
    13  N    4.320133   3.178877   2.897174   3.700528   4.085104
    14  H    4.716925   3.705478   3.463479   4.400607   4.450873
    15  H    4.585303   2.794431   2.207574   3.394147   3.648589
    16  Cu   5.716985   4.829414   4.437977   5.034969   5.847183
    17  H   10.209053   8.738133   7.971036   8.731944   9.688726
    18  H   10.058112   8.542117   7.750871   8.828130   9.429533
    19  H    9.905925   8.854104   8.231726   9.075160   9.821001
    20  C   10.206269   8.917971   8.203457   9.106003   9.868372
    21  C    9.694127   8.442115   7.756147   8.459014   9.434335
    22  H   10.026427   9.353384   8.871483   9.270325  10.412146
    23  C   10.267719   9.344061   8.771717   9.239992  10.383167
    24  H   10.079884   9.219815   8.689213   8.992824  10.265389
    25  O    8.798569   6.861148   5.949124   7.010030   7.695088
    26  C    8.191768   6.951305   6.309264   6.938179   7.961456
    27  H   11.283951   9.987667   9.254167  10.167527  10.931202
    28  N    7.402877   6.583227   6.120101   6.596076   7.634021
    29  C    7.803083   6.131037   5.333823   6.266015   7.056085
    30  O    6.783146   5.056692   4.270940   5.308773   5.970240
    31  H    8.676868   6.517989   5.531739   6.755301   7.259908
    32  H   11.345874  10.365143   9.753431  10.278147  11.392052
    33  Cl   6.109646   6.107005   6.017111   6.374051   7.047800
    34  H    3.036771   2.130138   2.500261   3.046384   2.447353
    35  H    3.048101   3.470641   3.830067   3.784365   4.281901
    36  O    2.439742   3.240998   3.789206   2.687017   4.125442
    37  H    3.236278   3.978780   4.433845   3.261025   4.861829
    38  H    8.090522   6.892986   6.290819   6.717726   7.910078
    39  H    8.008490   7.287657   6.835729   7.387213   8.319882
    40  H    7.323370   6.800269   6.456220   6.669614   7.877943
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207844   0.000000
    13  N    2.404588   2.643089   0.000000
    14  H    3.257907   3.571708   1.008433   0.000000
    15  H    2.824912   2.993534   1.010490   1.615464   0.000000
    16  Cu   2.893645   2.257598   2.021113   2.557674   2.514434
    17  H    7.163632   6.047350   6.638878   7.129605   6.521261
    18  H    7.204315   6.297944   5.931040   6.079788   5.894751
    19  H    6.986484   6.055122   5.975016   6.101295   6.224762
    20  C    7.232429   6.238001   6.248066   6.466879   6.333691
    21  C    6.613055   5.499466   6.088101   6.535262   6.124625
    22  H    6.945657   5.829810   6.840527   7.265287   7.163836
    23  C    7.145932   5.980400   7.008280   7.497455   7.182028
    24  H    6.970568   5.770729   7.167561   7.776978   7.308924
    25  O    6.055138   5.164142   5.116765   5.602633   4.693074
    26  C    5.117739   4.009480   4.725659   5.297253   4.753774
    27  H    8.293958   7.276732   7.326441   7.517792   7.401731
    28  N    4.335299   3.288876   4.035941   4.546799   4.368817
    29  C    4.941701   4.018468   4.074755   4.608956   3.831789
    30  O    4.093024   3.375476   2.923219   3.459541   2.628721
    31  H    6.153572   5.405046   5.019176   5.454608   4.438120
    32  H    8.224406   7.060258   7.999108   8.442356   8.145190
    33  Cl   3.868335   3.617311   3.196304   3.163146   4.102976
    34  H    3.447262   4.366087   2.549457   2.472642   2.599755
    35  H    2.076199   2.912567   2.064573   2.252280   2.900938
    36  O    1.306490   2.207707   3.591435   4.363412   3.946760
    37  H    1.867594   2.291539   4.268621   5.109059   4.588052
    38  H    5.016466   3.843762   5.081779   5.801169   5.049968
    39  H    5.035777   4.089602   4.482996   4.801956   4.911613
    40  H    4.242121   3.139123   4.481590   5.079735   4.890841
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.964039   0.000000
    18  H    4.451832   2.470139   0.000000
    19  H    4.202985   3.055342   1.758901   0.000000
    20  C    4.520375   2.127990   1.085787   1.087388   0.000000
    21  C    4.261581   1.085547   2.178580   2.186738   1.525880
    22  H    4.822670   3.047232   3.789769   2.625722   2.769522
    23  C    5.043612   2.129183   3.478123   2.819540   2.525106
    24  H    5.251905   2.500480   4.321400   3.808387   3.475620
    25  O    4.063086   2.494677   2.785508   4.028035   3.299368
    26  C    2.948066   2.101067   2.807146   2.854122   2.544124
    27  H    5.595768   2.463240   1.752091   1.743061   1.084613
    28  N    2.030903   3.412817   3.466286   2.861037   3.104181
    29  C    2.799878   2.718284   2.777452   3.510918   3.090125
    30  O    2.065858   3.917135   3.534627   4.123993   3.949614
    31  H    4.339225   3.423220   3.370752   4.740947   4.064239
    32  H    6.045975   2.433399   3.761330   3.188269   2.782967
    33  Cl   2.294489   6.438932   5.534866   4.644099   5.401249
    34  H    4.543667   9.076906   8.333682   8.472759   8.746522
    35  H    3.212682   8.139835   7.554005   7.207467   7.673759
    36  O    4.169000   8.226646   8.449340   8.178733   8.424314
    37  H    4.475248   8.078978   8.566215   8.243662   8.446480
    38  H    3.428305   2.389275   3.774647   3.842997   3.463416
    39  H    2.500958   3.597876   3.172730   2.139673   2.693181
    40  H    2.548473   3.871791   4.334517   3.544841   3.813440
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173581   0.000000
    23  C    1.523694   1.086830   0.000000
    24  H    2.170770   1.760544   1.086209   0.000000
    25  O    2.832855   4.897007   4.260254   4.486448   0.000000
    26  C    1.532222   2.848021   2.510554   2.706761   2.371685
    27  H    2.148830   3.056423   2.739355   3.750285   4.050690
    28  N    2.535487   2.821883   3.041344   3.292632   3.580285
    29  C    2.559353   4.278551   3.881181   4.107443   1.296634
    30  O    3.626279   5.071933   4.861258   5.074693   2.205253
    31  H    3.769142   5.818999   5.215223   5.436095   0.961267
    32  H    2.149500   1.750998   1.084654   1.756618   4.842019
    33  Cl   5.495370   5.266633   5.899370   6.261788   6.064471
    34  H    8.600978   9.360166   9.531130   9.620933   7.285826
    35  H    7.447214   7.681583   8.061111   8.129395   6.962649
    36  O    7.701666   7.886784   8.101844   7.804968   7.188001
    37  H    7.581039   7.649727   7.840442   7.429795   7.249567
    38  H    2.137695   3.180559   2.707187   2.451796   2.722070
    39  H    2.572028   2.506463   2.969030   3.498862   4.055072
    40  H    3.014382   2.712003   3.056842   3.053235   4.323225
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475509   0.000000
    28  N    1.472697   4.092334   0.000000
    29  C    1.509144   4.062039   2.402279   0.000000
    30  O    2.386652   4.987360   2.639992   1.215233   0.000000
    31  H    3.212160   4.804381   4.264606   1.867503   2.297676
    32  H    3.448685   2.554812   4.067395   4.683143   5.735142
    33  Cl   4.561157   6.346225   3.188204   4.817501   4.232954
    34  H    7.206101   9.816700   6.553053   6.416501   5.217382
    35  H    6.079025   8.735739   5.040384   5.802452   4.774287
    36  O    6.212100   9.468873   5.442444   6.118765   5.326563
    37  H    6.126334   9.455010   5.417496   6.202036   5.568861
    38  H    1.086911   4.268195   2.073473   2.055975   2.871091
    39  H    2.064202   3.622742   1.009042   2.978118   3.235403
    40  H    2.055263   4.695748   1.007750   3.188132   3.426980
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.787310   0.000000
    33  Cl   6.409655   6.819837   0.000000
    34  H    6.967916  10.533349   5.161867   0.000000
    35  H    6.979243   9.099903   3.155958   2.496009   0.000000
    36  O    7.281593   9.185688   4.880696   3.930177   2.722717
    37  H    7.431057   8.916021   5.251139   4.859415   3.544225
    38  H    3.534043   3.659903   5.152610   7.442199   6.311528
    39  H    4.749403   3.874440   2.992750   7.003166   5.408209
    40  H    5.042681   4.125703   3.392733   6.891587   5.143478
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960506   0.000000
    38  H    5.963163   5.733021   0.000000
    39  H    6.159744   6.188835   2.867475   0.000000
    40  H    5.183688   5.009138   2.200036   1.611594   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.32D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.776794    0.177862   -0.258628
      2          6           0        4.052381   -0.624574   -0.584819
      3          6           0        5.326781    0.073328   -0.120821
      4          1           0        5.360641    1.102021   -0.467722
      5          1           0        6.189084   -0.443702   -0.529631
      6          1           0        5.416181    0.074445    0.958656
      7          6           0        3.991991   -2.067510   -0.093144
      8          1           0        3.113054   -2.596753   -0.450886
      9          1           0        3.997012   -2.115760    0.991786
     10          1           0        4.859068   -2.612587   -0.450766
     11          6           0        2.299469    0.127550    1.178419
     12          8           0        1.131403    0.045507    1.474694
     13          7           0        1.632702   -0.194937   -1.109258
     14          1           0        1.773550    0.175894   -2.036395
     15          1           0        1.582263   -1.199102   -1.210249
     16         29           0       -0.137055    0.423690   -0.354170
     17          1           0       -4.689053   -1.325772    0.573401
     18          1           0       -4.254133   -0.558526   -1.733927
     19          1           0       -4.196224    1.115324   -1.196708
     20          6           0       -4.605295    0.132773   -0.973846
     21          6           0       -4.254818   -0.340711    0.433737
     22          1           0       -4.483679    1.609388    1.366041
     23          6           0       -4.824452    0.586166    1.500536
     24          1           0       -4.543564    0.262979    2.498786
     25          8           0       -2.835899   -2.610347   -0.493887
     26          6           0       -2.747105   -0.526003    0.634169
     27          1           0       -5.682307    0.212670   -1.074080
     28          7           0       -1.946897    0.705331    0.523166
     29          6           0       -2.115123   -1.556066   -0.269758
     30          8           0       -0.986832   -1.426847   -0.702253
     31          1           0       -2.350189   -3.248052   -1.024408
     32          1           0       -5.907514    0.593076    1.442194
     33         17           0        0.177478    2.639825   -0.858647
     34          1           0        4.078917   -0.640644   -1.672380
     35          1           0        2.971231    1.230685   -0.447136
     36          8           0        3.249515    0.229434    2.069457
     37          1           0        2.872293    0.234520    2.952775
     38          1           0       -2.583851   -0.927632    1.630873
     39          1           0       -2.418985    1.397518   -0.039130
     40          1           0       -1.816178    1.124345    1.430304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6139220      0.1766124      0.1617015
 Leave Link  202 at Tue Aug  3 19:59:07 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2152.7301371941 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2754
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       5.88%
 GePol: Cavity surface area                          =    369.945 Ang**2
 GePol: Cavity volume                                =    399.706 Ang**3
 Leave Link  301 at Tue Aug  3 19:59:07 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.56D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 19:59:08 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 19:59:08 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973    0.007304    0.000900   -0.000005 Ang=   0.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76078517242    
 Leave Link  401 at Tue Aug  3 19:59:14 2021, MaxMem=  4294967296 cpu:        85.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22753548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2750.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.90D-15 for   2412   1034.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2750.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.81D-11 for   2469   2407.
 E= -2905.06517187182    
 DIIS: error= 7.23D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.06517187182     IErMin= 1 ErrMin= 7.23D-03
 ErrMax= 7.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.23D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.464 Goal=   None    Shift=    0.000
 GapD=    0.464 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.52D-03 MaxDP=1.08D+00              OVMax= 3.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.08D-03    CP:  1.06D+00
 E= -2905.10705098112     Delta-E=       -0.041879109293 Rises=F Damp=F
 DIIS: error= 1.06D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10705098112     IErMin= 2 ErrMin= 1.06D-03
 ErrMax= 1.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.117D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.47D-04 MaxDP=1.60D-01 DE=-4.19D-02 OVMax= 8.62D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.86D-04    CP:  1.07D+00  1.09D+00
 E= -2905.10854405144     Delta-E=       -0.001493070326 Rises=F Damp=F
 DIIS: error= 5.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10854405144     IErMin= 3 ErrMin= 5.44D-04
 ErrMax= 5.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 3.45D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03
 Coeff-Com: -0.601D-01 0.432D+00 0.628D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.598D-01 0.430D+00 0.630D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.88D-02 DE=-1.49D-03 OVMax= 3.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.63D-05    CP:  1.07D+00  1.10D+00  9.03D-01
 E= -2905.10873480618     Delta-E=       -0.000190754734 Rises=F Damp=F
 DIIS: error= 2.44D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10873480618     IErMin= 4 ErrMin= 2.44D-04
 ErrMax= 2.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.07D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
 Coeff-Com:  0.300D-04-0.464D-01 0.258D+00 0.789D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.300D-04-0.463D-01 0.257D+00 0.789D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=3.06D-03 DE=-1.91D-04 OVMax= 1.62D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.07D+00  1.10D+00  9.43D-01  8.66D-01
 E= -2905.10878048528     Delta-E=       -0.000045679105 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10878048528     IErMin= 5 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.71D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com:  0.353D-02-0.469D-01 0.716D-01 0.334D+00 0.638D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.353D-02-0.468D-01 0.715D-01 0.333D+00 0.639D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=3.22D-03 DE=-4.57D-05 OVMax= 1.04D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.07D+00  1.10D+00  9.55D-01  8.86D-01  1.00D+00
 E= -2905.10879021385     Delta-E=       -0.000009728565 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10879021385     IErMin= 6 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 1.99D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.118D-02-0.460D-02-0.460D-01-0.987D-01 0.219D+00 0.929D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.117D-02-0.459D-02-0.460D-01-0.986D-01 0.219D+00 0.929D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.95D-06 MaxDP=1.88D-03 DE=-9.73D-06 OVMax= 1.53D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.09D-06    CP:  1.07D+00  1.10D+00  9.56D-01  9.13D-01  1.11D+00
                    CP:  1.27D+00
 E= -2905.10880005722     Delta-E=       -0.000009843377 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10880005722     IErMin= 7 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 7.37D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com: -0.132D-02 0.190D-01-0.288D-01-0.136D+00-0.236D+00 0.695D-01
 Coeff-Com:  0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.132D-02 0.190D-01-0.288D-01-0.136D+00-0.235D+00 0.694D-01
 Coeff:      0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.74D-06 MaxDP=7.17D-04 DE=-9.84D-06 OVMax= 2.11D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.71D-06    CP:  1.07D+00  1.10D+00  9.56D-01  9.19D-01  1.24D+00
                    CP:  1.48D+00  1.64D+00
 E= -2905.10881093330     Delta-E=       -0.000010876077 Rises=F Damp=F
 DIIS: error= 9.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10881093330     IErMin= 8 ErrMin= 9.09D-05
 ErrMax= 9.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 4.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-02 0.164D-01 0.150D-01-0.169D-01-0.299D+00-0.639D+00
 Coeff-Com:  0.754D+00 0.117D+01
 Coeff:     -0.178D-02 0.164D-01 0.150D-01-0.169D-01-0.299D+00-0.639D+00
 Coeff:      0.754D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.66D-03 DE=-1.09D-05 OVMax= 2.68D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.43D-06    CP:  1.07D+00  1.10D+00  9.46D-01  9.23D-01  1.37D+00
                    CP:  1.67D+00  2.70D+00  1.86D+00
 E= -2905.10882141302     Delta-E=       -0.000010479718 Rises=F Damp=F
 DIIS: error= 6.14D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10882141302     IErMin= 9 ErrMin= 6.14D-05
 ErrMax= 6.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 3.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-03-0.575D-02 0.455D-01 0.131D+00-0.350D-01-0.676D+00
 Coeff-Com: -0.731D+00 0.106D+01 0.121D+01
 Coeff:     -0.244D-03-0.575D-02 0.455D-01 0.131D+00-0.350D-01-0.676D+00
 Coeff:     -0.731D+00 0.106D+01 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=1.19D-03 DE=-1.05D-05 OVMax= 3.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.08D-06    CP:  1.07D+00  1.10D+00  9.38D-01  9.21D-01  1.53D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2905.10882975989     Delta-E=       -0.000008346868 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10882975989     IErMin=10 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-03-0.107D-01 0.169D-01 0.772D-01 0.108D+00-0.919D-01
 Coeff-Com: -0.730D+00 0.115D+00 0.641D+00 0.875D+00
 Coeff:      0.665D-03-0.107D-01 0.169D-01 0.772D-01 0.108D+00-0.919D-01
 Coeff:     -0.730D+00 0.115D+00 0.641D+00 0.875D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.42D-06 MaxDP=7.26D-04 DE=-8.35D-06 OVMax= 1.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.43D-06    CP:  1.07D+00  1.10D+00  9.34D-01  9.24D-01  1.61D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  2.68D+00  1.64D+00
 E= -2905.10883093805     Delta-E=       -0.000001178161 Rises=F Damp=F
 DIIS: error= 5.19D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10883093805     IErMin=11 ErrMin= 5.19D-06
 ErrMax= 5.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 4.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.162D-02-0.373D-03 0.484D-02 0.210D-01 0.309D-01
 Coeff-Com: -0.631D-01-0.751D-01 0.269D-01 0.155D+00 0.902D+00
 Coeff:      0.144D-03-0.162D-02-0.373D-03 0.484D-02 0.210D-01 0.309D-01
 Coeff:     -0.631D-01-0.751D-01 0.269D-01 0.155D+00 0.902D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=2.14D-04 DE=-1.18D-06 OVMax= 1.75D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.30D-07    CP:  1.07D+00  1.10D+00  9.32D-01  9.23D-01  1.63D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  2.80D+00  1.71D+00
                    CP:  1.06D+00
 E= -2905.10883097569     Delta-E=       -0.000000037640 Rises=F Damp=F
 DIIS: error= 4.57D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10883097569     IErMin=12 ErrMin= 4.57D-06
 ErrMax= 4.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.651D-04 0.127D-02-0.262D-02-0.105D-01-0.119D-01 0.186D-01
 Coeff-Com:  0.109D+00-0.533D-01-0.801D-01-0.112D+00 0.283D+00 0.859D+00
 Coeff:     -0.651D-04 0.127D-02-0.262D-02-0.105D-01-0.119D-01 0.186D-01
 Coeff:      0.109D+00-0.533D-01-0.801D-01-0.112D+00 0.283D+00 0.859D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=2.63D-04 DE=-3.76D-08 OVMax= 8.27D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.03D-07    CP:  1.07D+00  1.10D+00  9.31D-01  9.24D-01  1.63D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  2.87D+00  1.73D+00
                    CP:  1.08D+00  1.18D+00
 E= -2905.10883099223     Delta-E=       -0.000000016543 Rises=F Damp=F
 DIIS: error= 4.13D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10883099223     IErMin=13 ErrMin= 4.13D-06
 ErrMax= 4.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.473D-04 0.627D-03-0.262D-03-0.299D-02-0.753D-02-0.586D-02
 Coeff-Com:  0.388D-01 0.279D-02-0.150D-01-0.624D-01-0.171D+00 0.207D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.473D-04 0.627D-03-0.262D-03-0.299D-02-0.753D-02-0.586D-02
 Coeff:      0.388D-01 0.279D-02-0.150D-01-0.624D-01-0.171D+00 0.207D+00
 Coeff:      0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.75D-07 MaxDP=1.13D-04 DE=-1.65D-08 OVMax= 7.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.07D+00  1.10D+00  9.31D-01  9.24D-01  1.63D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  2.89D+00  1.74D+00
                    CP:  1.09D+00  1.32D+00  1.56D+00
 E= -2905.10883100638     Delta-E=       -0.000000014149 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10883100638     IErMin=14 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 8.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-04-0.584D-03 0.142D-02 0.525D-02 0.474D-02-0.114D-01
 Coeff-Com: -0.550D-01 0.349D-01 0.392D-01 0.542D-01-0.221D+00-0.503D+00
 Coeff-Com:  0.230D+00 0.142D+01
 Coeff:      0.258D-04-0.584D-03 0.142D-02 0.525D-02 0.474D-02-0.114D-01
 Coeff:     -0.550D-01 0.349D-01 0.392D-01 0.542D-01-0.221D+00-0.503D+00
 Coeff:      0.230D+00 0.142D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.31D-07 MaxDP=1.22D-04 DE=-1.41D-08 OVMax= 1.14D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.07D+00  1.10D+00  9.30D-01  9.24D-01  1.63D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  2.91D+00  1.76D+00
                    CP:  1.09D+00  1.61D+00  2.16D+00  1.88D+00
 E= -2905.10883102476     Delta-E=       -0.000000018382 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10883102476     IErMin=15 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 5.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-04-0.840D-03 0.863D-03 0.530D-02 0.890D-02 0.205D-03
 Coeff-Com: -0.642D-01 0.208D-01 0.289D-01 0.843D-01 0.217D-01-0.528D+00
 Coeff-Com: -0.909D+00 0.908D+00 0.142D+01
 Coeff:      0.539D-04-0.840D-03 0.863D-03 0.530D-02 0.890D-02 0.205D-03
 Coeff:     -0.642D-01 0.208D-01 0.289D-01 0.843D-01 0.217D-01-0.528D+00
 Coeff:     -0.909D+00 0.908D+00 0.142D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.88D-07 MaxDP=1.94D-04 DE=-1.84D-08 OVMax= 1.76D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  1.07D+00  1.10D+00  9.30D-01  9.24D-01  1.64D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  2.91D+00  1.77D+00
                    CP:  1.10D+00  1.96D+00  3.00D+00  3.00D+00  2.24D+00
 E= -2905.10883104342     Delta-E=       -0.000000018662 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10883104342     IErMin=16 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 3.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.927D-05 0.250D-03-0.741D-03-0.222D-02-0.158D-02 0.643D-02
 Coeff-Com:  0.227D-01-0.144D-01-0.202D-01-0.233D-01 0.125D+00 0.187D+00
 Coeff-Com: -0.335D+00-0.710D+00 0.356D+00 0.141D+01
 Coeff:     -0.927D-05 0.250D-03-0.741D-03-0.222D-02-0.158D-02 0.643D-02
 Coeff:      0.227D-01-0.144D-01-0.202D-01-0.233D-01 0.125D+00 0.187D+00
 Coeff:     -0.335D+00-0.710D+00 0.356D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.70D-07 MaxDP=1.55D-04 DE=-1.87D-08 OVMax= 1.48D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.56D-07    CP:  1.07D+00  1.10D+00  9.29D-01  9.24D-01  1.64D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.90D+00  1.79D+00
                    CP:  1.10D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00
 E= -2905.10883104990     Delta-E=       -0.000000006477 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10883104990     IErMin=17 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.241D-03-0.403D-03-0.179D-02-0.236D-02 0.247D-02
 Coeff-Com:  0.188D-01-0.651D-02-0.150D-01-0.221D-01 0.388D-01 0.184D+00
 Coeff-Com:  0.957D-01-0.410D+00-0.207D+00 0.383D+00 0.942D+00
 Coeff:     -0.130D-04 0.241D-03-0.403D-03-0.179D-02-0.236D-02 0.247D-02
 Coeff:      0.188D-01-0.651D-02-0.150D-01-0.221D-01 0.388D-01 0.184D+00
 Coeff:      0.957D-01-0.410D+00-0.207D+00 0.383D+00 0.942D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.39D-05 DE=-6.48D-09 OVMax= 3.24D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.07D+00  1.10D+00  9.29D-01  9.24D-01  1.64D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.89D+00  1.79D+00
                    CP:  1.11D+00  2.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.20D+00
 E= -2905.10883105040     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10883105040     IErMin=18 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-06-0.207D-04 0.813D-04 0.171D-03-0.618D-04-0.577D-03
 Coeff-Com: -0.217D-02 0.259D-02 0.280D-03 0.234D-02-0.124D-01 0.741D-02
 Coeff-Com:  0.765D-01 0.419D-01-0.112D+00-0.186D+00 0.212D+00 0.969D+00
 Coeff:      0.607D-06-0.207D-04 0.813D-04 0.171D-03-0.618D-04-0.577D-03
 Coeff:     -0.217D-02 0.259D-02 0.280D-03 0.234D-02-0.124D-01 0.741D-02
 Coeff:      0.765D-01 0.419D-01-0.112D+00-0.186D+00 0.212D+00 0.969D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.68D-08 MaxDP=2.30D-05 DE=-4.97D-10 OVMax= 8.14D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.25D-08    CP:  1.07D+00  1.10D+00  9.29D-01  9.24D-01  1.64D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.88D+00  1.79D+00
                    CP:  1.11D+00  2.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.23D+00  1.34D+00
 E= -2905.10883105035     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 9.08D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10883105040     IErMin=19 ErrMin= 9.08D-08
 ErrMax= 9.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 3.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.999D-06-0.211D-04 0.410D-04 0.180D-03 0.177D-03-0.256D-03
 Coeff-Com: -0.197D-02 0.123D-02 0.110D-02 0.210D-02-0.662D-02-0.208D-01
 Coeff-Com: -0.729D-02 0.512D-01 0.221D-01-0.546D-01-0.128D+00 0.739D-01
 Coeff-Com:  0.107D+01
 Coeff:      0.999D-06-0.211D-04 0.410D-04 0.180D-03 0.177D-03-0.256D-03
 Coeff:     -0.197D-02 0.123D-02 0.110D-02 0.210D-02-0.662D-02-0.208D-01
 Coeff:     -0.729D-02 0.512D-01 0.221D-01-0.546D-01-0.128D+00 0.739D-01
 Coeff:      0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=4.24D-06 DE= 5.09D-11 OVMax= 1.96D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.07D+00  1.10D+00  9.29D-01  9.24D-01  1.64D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.88D+00  1.79D+00
                    CP:  1.11D+00  2.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.24D+00  1.41D+00  1.31D+00
 E= -2905.10883105046     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 7.63D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10883105046     IErMin=20 ErrMin= 7.63D-08
 ErrMax= 7.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 6.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-06 0.274D-05-0.103D-04-0.133D-04 0.148D-04 0.550D-04
 Coeff-Com:  0.179D-03-0.221D-03 0.625D-04-0.322D-03 0.358D-03-0.383D-02
 Coeff-Com: -0.127D-01 0.623D-03 0.212D-01 0.222D-01-0.552D-01-0.138D+00
 Coeff-Com:  0.193D+00 0.973D+00
 Coeff:     -0.112D-06 0.274D-05-0.103D-04-0.133D-04 0.148D-04 0.550D-04
 Coeff:      0.179D-03-0.221D-03 0.625D-04-0.322D-03 0.358D-03-0.383D-02
 Coeff:     -0.127D-01 0.623D-03 0.212D-01 0.222D-01-0.552D-01-0.138D+00
 Coeff:      0.193D+00 0.973D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.30D-09 MaxDP=2.14D-06 DE=-1.16D-10 OVMax= 9.20D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10883105036     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 6.81D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10883105046     IErMin=20 ErrMin= 6.81D-08
 ErrMax= 6.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 2.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-05-0.119D-04-0.479D-04-0.119D-04 0.101D-03 0.510D-03
 Coeff-Com: -0.585D-03-0.124D-03-0.520D-03 0.305D-02 0.877D-02 0.265D-02
 Coeff-Com: -0.213D-01-0.106D-01 0.213D-01 0.675D-01-0.216D-01-0.547D+00
 Coeff-Com: -0.827D-01 0.158D+01
 Coeff:      0.342D-05-0.119D-04-0.479D-04-0.119D-04 0.101D-03 0.510D-03
 Coeff:     -0.585D-03-0.124D-03-0.520D-03 0.305D-02 0.877D-02 0.265D-02
 Coeff:     -0.213D-01-0.106D-01 0.213D-01 0.675D-01-0.216D-01-0.547D+00
 Coeff:     -0.827D-01 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=2.91D-06 DE= 9.91D-11 OVMax= 1.79D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00
 E= -2905.10883105028     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 5.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10883105046     IErMin=20 ErrMin= 5.44D-08
 ErrMax= 5.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 1.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-05-0.104D-04-0.317D-04 0.212D-04 0.170D-04 0.918D-04
 Coeff-Com: -0.261D-03 0.164D-03 0.501D-03 0.535D-02 0.906D-02-0.363D-02
 Coeff-Com: -0.178D-01-0.150D-01 0.508D-01 0.102D+00-0.214D+00-0.795D+00
 Coeff-Com:  0.146D+00 0.173D+01
 Coeff:      0.268D-05-0.104D-04-0.317D-04 0.212D-04 0.170D-04 0.918D-04
 Coeff:     -0.261D-03 0.164D-03 0.501D-03 0.535D-02 0.906D-02-0.363D-02
 Coeff:     -0.178D-01-0.150D-01 0.508D-01 0.102D+00-0.214D+00-0.795D+00
 Coeff:      0.146D+00 0.173D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.71D-06 DE= 7.82D-11 OVMax= 2.60D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.76D+00
 E= -2905.10883105035     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 3.37D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10883105046     IErMin=20 ErrMin= 3.37D-08
 ErrMax= 3.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-06-0.248D-04 0.205D-04-0.108D-03 0.325D-03-0.258D-03
 Coeff-Com:  0.194D-03-0.141D-02-0.249D-02 0.719D-03 0.107D-01 0.734D-03
 Coeff-Com: -0.167D-01-0.268D-01 0.469D-01 0.287D+00-0.234D+00-0.101D+01
 Coeff-Com:  0.612D+00 0.134D+01
 Coeff:      0.189D-06-0.248D-04 0.205D-04-0.108D-03 0.325D-03-0.258D-03
 Coeff:      0.194D-03-0.141D-02-0.249D-02 0.719D-03 0.107D-01 0.734D-03
 Coeff:     -0.167D-01-0.268D-01 0.469D-01 0.287D+00-0.234D+00-0.101D+01
 Coeff:      0.612D+00 0.134D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=1.55D-06 DE=-6.28D-11 OVMax= 2.30D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.63D-09    CP:  1.00D+00  2.06D+00  2.06D+00
 E= -2905.10883105040     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10883105046     IErMin=20 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 5.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-05-0.134D-04-0.571D-05 0.471D-04 0.539D-04-0.497D-04
 Coeff-Com: -0.862D-03-0.235D-02-0.113D-02 0.517D-02 0.381D-02-0.361D-02
 Coeff-Com: -0.202D-01-0.322D-02 0.154D+00 0.143D+00-0.369D+00-0.377D+00
 Coeff-Com:  0.465D+00 0.101D+01
 Coeff:     -0.398D-05-0.134D-04-0.571D-05 0.471D-04 0.539D-04-0.497D-04
 Coeff:     -0.862D-03-0.235D-02-0.113D-02 0.517D-02 0.381D-02-0.361D-02
 Coeff:     -0.202D-01-0.322D-02 0.154D+00 0.143D+00-0.369D+00-0.377D+00
 Coeff:      0.465D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.16D-09 MaxDP=9.62D-07 DE=-5.73D-11 OVMax= 9.97D-07

 Error on total polarization charges =  0.01671
 SCF Done:  E(UBHandHLYP) =  -2905.10883105     A.U. after   24 cycles
            NFock= 24  Conv=0.62D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900734613636D+03 PE=-1.117981441998D+04 EE= 3.221240838098D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 20:11:08 2021, MaxMem=  4294967296 cpu:     11353.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95335848D+02


 **** Warning!!: The largest beta MO coefficient is  0.95627131D+02

 Leave Link  801 at Tue Aug  3 20:11:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 20:11:10 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 20:11:11 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 20:25:46 2021, MaxMem=  4294967296 cpu:     13912.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.71D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.48D+01 4.99D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.62D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.51D-03 7.11D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.40D-05 6.24D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.54D-07 4.56D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.01D-09 4.28D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.00D-11 5.35D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-13 4.58D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D-14 5.16D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.32D-16 1.50D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-15 3.42D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 9.24D-16 2.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 21:54:40 2021, MaxMem=  4294967296 cpu:     85280.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Aug  3 21:54:58 2021, MaxMem=  4294967296 cpu:       293.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 21:54:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 22:04:51 2021, MaxMem=  4294967296 cpu:      9471.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.53068937D-01-3.41157282D+00 6.52613390D-01
 Polarizability= 2.41265760D+02 2.91373524D+00 2.10957128D+02
                -5.81168446D+00 1.26652678D+00 1.97207956D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000076149   -0.000157283    0.000072003
      2        6           0.000103266   -0.000122963    0.000061067
      3        6           0.000049196    0.000059322   -0.000029115
      4        1          -0.000021692    0.000023599    0.000048657
      5        1           0.000004780   -0.000031192    0.000000786
      6        1           0.000014346    0.000024413   -0.000008248
      7        6           0.000008994   -0.000017593   -0.000004847
      8        1           0.000086173    0.000043538   -0.000019000
      9        1          -0.000117248   -0.000001014    0.000003240
     10        1           0.000045128    0.000004888    0.000065271
     11        6           0.000063437    0.000001952   -0.000145821
     12        8          -0.000104804   -0.000154571    0.000065448
     13        7          -0.000064597   -0.000049909   -0.000076011
     14        1          -0.000037286    0.000169946   -0.000245699
     15        1          -0.000054009    0.000135480    0.000161235
     16       29           0.000036974    0.000167223   -0.000115349
     17        1           0.000061790   -0.000055036   -0.000335304
     18        1           0.000140803    0.000117802   -0.000069177
     19        1          -0.000008769   -0.000023467   -0.000293984
     20        6           0.000476439    0.000118969    0.000079083
     21        6           0.000739038    0.000647255    0.001407516
     22        1           0.000086671   -0.000281667   -0.000251487
     23        6           0.000045089    0.000104485   -0.000093736
     24        1           0.000335475    0.000055964    0.000034116
     25        8          -0.000369902   -0.000879286   -0.000054373
     26        6          -0.001549535    0.000391699   -0.000623449
     27        1           0.000077289   -0.000170712    0.000143237
     28        7          -0.000420015    0.000480319   -0.000034072
     29        6          -0.000100563   -0.001547749   -0.000835498
     30        8           0.000230853    0.001580476    0.001696147
     31        1           0.000099853    0.000008738    0.000052100
     32        1          -0.000017532    0.000227875    0.000021504
     33       17          -0.000201271   -0.000163225   -0.000031859
     34        1          -0.000079820   -0.000113155    0.000061153
     35        1          -0.000190816   -0.000065372   -0.000030469
     36        8          -0.000000489    0.000107016   -0.000051866
     37        1           0.000003651    0.000026487   -0.000013883
     38        1           0.000320732   -0.000790660   -0.000486762
     39        1           0.000048199   -0.000117005    0.000020526
     40        1           0.000184025    0.000244412   -0.000143077
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001696147 RMS     0.000390005
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Tue Aug  3 22:04:51 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002021216 RMS     0.000261801
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26180D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.25D-03 DEPred=-2.27D-03 R= 9.90D-01
 TightC=F SS=  1.41D+00  RLast= 7.11D-01 DXNew= 4.0363D+00 2.1328D+00
 Trust test= 9.90D-01 RLast= 7.11D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00064   0.00171   0.00175   0.00214   0.00219
     Eigenvalues ---    0.00270   0.00300   0.00313   0.00373   0.00692
     Eigenvalues ---    0.00747   0.01128   0.01239   0.01961   0.02027
     Eigenvalues ---    0.02165   0.02568   0.02840   0.03320   0.03460
     Eigenvalues ---    0.03598   0.03791   0.03876   0.03923   0.04020
     Eigenvalues ---    0.04348   0.04529   0.04543   0.04595   0.04653
     Eigenvalues ---    0.04666   0.04691   0.04764   0.04779   0.04837
     Eigenvalues ---    0.04863   0.04900   0.04930   0.04988   0.05002
     Eigenvalues ---    0.05191   0.05231   0.05686   0.05871   0.05934
     Eigenvalues ---    0.06213   0.07331   0.08078   0.08290   0.09461
     Eigenvalues ---    0.10244   0.12564   0.12637   0.12851   0.12977
     Eigenvalues ---    0.13320   0.13429   0.13610   0.14118   0.14143
     Eigenvalues ---    0.15275   0.15313   0.15520   0.15644   0.15907
     Eigenvalues ---    0.16169   0.17463   0.17684   0.18110   0.19191
     Eigenvalues ---    0.19583   0.19934   0.20733   0.21559   0.24982
     Eigenvalues ---    0.25537   0.26293   0.27225   0.28481   0.30593
     Eigenvalues ---    0.30703   0.31562   0.31683   0.31901   0.33989
     Eigenvalues ---    0.34263   0.34863   0.34899   0.35001   0.35043
     Eigenvalues ---    0.35195   0.35238   0.35321   0.35390   0.35492
     Eigenvalues ---    0.35666   0.35901   0.35986   0.36130   0.36192
     Eigenvalues ---    0.36250   0.36355   0.38467   0.46838   0.47289
     Eigenvalues ---    0.47463   0.47809   0.48612   0.50258   0.54973
     Eigenvalues ---    0.55073   0.74153   0.81520   0.88514
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-9.92012389D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.25D-03 SmlDif=  1.00D-05
 RMS Error=  0.2703112293D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.36412   -0.36412
 Iteration  1 RMS(Cart)=  0.18133909 RMS(Int)=  0.01144115
 Iteration  2 RMS(Cart)=  0.03138085 RMS(Int)=  0.00072840
 Iteration  3 RMS(Cart)=  0.00038983 RMS(Int)=  0.00070734
 Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.00070734
 ITry= 1 IFail=0 DXMaxC= 7.23D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91375   0.00006   0.00006   0.00151   0.00157   2.91532
    R2        2.86309   0.00013  -0.00043  -0.00029  -0.00072   2.86237
    R3        2.78470   0.00003   0.00093   0.00045   0.00138   2.78608
    R4        2.05431  -0.00001   0.00004  -0.00022  -0.00019   2.05412
    R5        2.88235  -0.00002   0.00003  -0.00072  -0.00069   2.88166
    R6        2.88297  -0.00003   0.00067  -0.00089  -0.00022   2.88274
    R7        2.05603  -0.00001  -0.00009  -0.00008  -0.00017   2.05586
    R8        2.05250   0.00001  -0.00006   0.00000  -0.00006   2.05245
    R9        2.05104   0.00000   0.00000   0.00014   0.00014   2.05117
   R10        2.04690   0.00000   0.00005  -0.00006  -0.00002   2.04688
   R11        2.05330   0.00005  -0.00004  -0.00003  -0.00007   2.05322
   R12        2.05227   0.00000  -0.00012   0.00020   0.00008   2.05235
   R13        2.05000   0.00000  -0.00002  -0.00011  -0.00012   2.04988
   R14        2.28249  -0.00008  -0.00031  -0.00124  -0.00155   2.28094
   R15        2.46891   0.00000   0.00025   0.00143   0.00168   2.47059
   R16        1.90566  -0.00001   0.00011  -0.00041  -0.00030   1.90536
   R17        1.90955  -0.00002   0.00025   0.00014   0.00040   1.90995
   R18        3.81935   0.00015   0.00197   0.00928   0.01126   3.83061
   R19        3.83785   0.00047  -0.00270   0.00956   0.00726   3.84511
   R20        3.90391   0.00031  -0.00744  -0.00032  -0.00832   3.89558
   R21        4.33596  -0.00011  -0.00115  -0.01890  -0.02006   4.31590
   R22        2.05139  -0.00004   0.00007  -0.00059  -0.00052   2.05087
   R23        2.05184  -0.00013  -0.00049   0.00102   0.00053   2.05236
   R24        2.05487   0.00007   0.00011   0.00006   0.00016   2.05503
   R25        2.88350   0.00014  -0.00069   0.00005  -0.00064   2.88285
   R26        2.04962   0.00006   0.00019  -0.00035  -0.00017   2.04946
   R27        2.87936   0.00043   0.00128  -0.00153  -0.00025   2.87912
   R28        2.89548   0.00202   0.00331   0.00660   0.00991   2.90539
   R29        2.05381  -0.00019   0.00016  -0.00070  -0.00054   2.05327
   R30        2.05264  -0.00016   0.00050  -0.00152  -0.00101   2.05162
   R31        2.04970  -0.00001   0.00000   0.00022   0.00022   2.04992
   R32        2.45028   0.00037   0.00069   0.00118   0.00187   2.45215
   R33        1.81653   0.00000  -0.00009  -0.00063  -0.00072   1.81581
   R34        2.78299   0.00067  -0.00011  -0.00040   0.00016   2.78316
   R35        2.85187   0.00054   0.00186  -0.00118   0.00069   2.85256
   R36        2.05396   0.00084   0.00198  -0.00166   0.00032   2.05428
   R37        1.90681  -0.00008   0.00023  -0.00045  -0.00022   1.90659
   R38        1.90437   0.00008  -0.00064   0.00059  -0.00004   1.90433
   R39        2.29646   0.00059  -0.00065   0.00058  -0.00063   2.29583
   R40        1.81509   0.00000  -0.00002   0.00013   0.00011   1.81520
    A1        2.03087   0.00001  -0.00211  -0.00423  -0.00632   2.02454
    A2        1.96982  -0.00044   0.00128  -0.00818  -0.00689   1.96294
    A3        1.89585   0.00012   0.00152  -0.00262  -0.00109   1.89477
    A4        1.86974   0.00035   0.00125   0.00861   0.00983   1.87957
    A5        1.82656  -0.00010  -0.00072   0.00091   0.00014   1.82670
    A6        1.85853   0.00010  -0.00138   0.00719   0.00578   1.86431
    A7        1.97006   0.00000   0.00005   0.00277   0.00282   1.97287
    A8        1.97284  -0.00007  -0.00050  -0.00349  -0.00399   1.96885
    A9        1.81247   0.00006   0.00045  -0.00086  -0.00042   1.81205
   A10        1.94744   0.00011  -0.00084   0.00171   0.00088   1.94832
   A11        1.86551  -0.00003   0.00005   0.00108   0.00113   1.86664
   A12        1.88509  -0.00007   0.00100  -0.00136  -0.00036   1.88473
   A13        1.94147   0.00001  -0.00002  -0.00001  -0.00003   1.94144
   A14        1.90844  -0.00002   0.00014  -0.00026  -0.00012   1.90831
   A15        1.95261   0.00000  -0.00018  -0.00001  -0.00019   1.95241
   A16        1.88189   0.00000   0.00008   0.00011   0.00018   1.88208
   A17        1.89099   0.00001   0.00004   0.00018   0.00022   1.89121
   A18        1.88630   0.00001  -0.00004   0.00000  -0.00004   1.88626
   A19        1.96774  -0.00011   0.00136  -0.00300  -0.00164   1.96610
   A20        1.94314   0.00003  -0.00087   0.00027  -0.00060   1.94254
   A21        1.91490   0.00002   0.00004   0.00160   0.00164   1.91654
   A22        1.88706   0.00006  -0.00120   0.00057  -0.00063   1.88643
   A23        1.86845   0.00002   0.00088  -0.00011   0.00077   1.86922
   A24        1.87896  -0.00001  -0.00022   0.00079   0.00056   1.87953
   A25        2.14074   0.00009   0.00041   0.00396   0.00437   2.14511
   A26        1.99896  -0.00006  -0.00028  -0.00356  -0.00385   1.99511
   A27        2.14270  -0.00004  -0.00012  -0.00037  -0.00049   2.14221
   A28        1.90630  -0.00020  -0.00044  -0.00426  -0.00511   1.90118
   A29        1.92607  -0.00035   0.00130  -0.00083   0.00081   1.92688
   A30        1.96789   0.00077  -0.00117   0.02044   0.01912   1.98701
   A31        1.85513   0.00016  -0.00133   0.00279   0.00156   1.85669
   A32        1.93181  -0.00028   0.00372  -0.01630  -0.01250   1.91931
   A33        1.87318  -0.00013  -0.00208  -0.00284  -0.00491   1.86828
   A34        1.59386  -0.00029   0.00163  -0.02008  -0.01846   1.57540
   A35        1.66439   0.00014   0.00428  -0.01117  -0.00773   1.65666
   A36        1.40042   0.00019  -0.00257   0.00033  -0.00246   1.39795
   A37        1.65409  -0.00018   0.00331   0.00316   0.01083   1.66493
   A38        2.65627   0.00017   0.01292   0.11366   0.12666   2.78293
   A39        1.88615   0.00011   0.00084  -0.00070   0.00014   1.88629
   A40        1.95402   0.00029   0.00000   0.00135   0.00135   1.95536
   A41        1.87901  -0.00014  -0.00138  -0.00060  -0.00199   1.87703
   A42        1.96388  -0.00036   0.00107  -0.00132  -0.00025   1.96364
   A43        1.86299   0.00017   0.00052   0.00143   0.00195   1.86494
   A44        1.91366  -0.00006  -0.00111  -0.00014  -0.00125   1.91242
   A45        1.88429   0.00014   0.00239  -0.00115   0.00125   1.88554
   A46        1.88849  -0.00008  -0.00422   0.00072  -0.00353   1.88496
   A47        1.84113  -0.00022  -0.00024  -0.00151  -0.00179   1.83934
   A48        1.95113  -0.00065   0.00364  -0.00387  -0.00022   1.95091
   A49        1.96515   0.00050   0.00185  -0.00190  -0.00004   1.96511
   A50        1.92820   0.00031  -0.00373   0.00772   0.00397   1.93217
   A51        1.94856   0.00043   0.00205   0.00250   0.00455   1.95312
   A52        1.94526   0.00014  -0.00163   0.00156  -0.00007   1.94519
   A53        1.91720  -0.00012   0.00050  -0.00275  -0.00225   1.91495
   A54        1.88890  -0.00022  -0.00225   0.00179  -0.00046   1.88844
   A55        1.87594  -0.00018   0.00215  -0.00387  -0.00173   1.87422
   A56        1.88551  -0.00008  -0.00079   0.00057  -0.00022   1.88529
   A57        1.93256   0.00015  -0.00013   0.00193   0.00180   1.93436
   A58        2.00832   0.00042  -0.00634   0.00380  -0.00250   2.00582
   A59        2.00012  -0.00049  -0.01235  -0.01310  -0.02485   1.97527
   A60        1.88855   0.00003  -0.00177   0.00215   0.00026   1.88882
   A61        1.87339   0.00007  -0.00380   0.00847   0.00214   1.87553
   A62        1.87178  -0.00009   0.01562  -0.00540   0.01064   1.88242
   A63        1.80714   0.00004   0.01377   0.00431   0.01836   1.82549
   A64        1.98322  -0.00014   0.00663  -0.00263   0.00179   1.98501
   A65        1.84557  -0.00016   0.00690  -0.00589   0.00175   1.84733
   A66        1.90808   0.00037  -0.00691   0.01143   0.00524   1.91332
   A67        1.94051   0.00028  -0.00518   0.00239  -0.00256   1.93795
   A68        1.92867  -0.00023   0.00402  -0.00572  -0.00094   1.92773
   A69        1.85155  -0.00010  -0.00632   0.00089  -0.00565   1.84590
   A70        2.01056   0.00019  -0.00293  -0.00625  -0.00745   2.00311
   A71        2.14249  -0.00019  -0.00069  -0.00104  -0.00005   2.14244
   A72        2.12869   0.00001   0.00533   0.00704   0.00824   2.13693
   A73        2.00116  -0.00003   0.00666   0.00421   0.00419   2.00535
   A74        1.91987   0.00000  -0.00044   0.00011  -0.00033   1.91955
   A75        2.99427  -0.00009  -0.00094  -0.01976  -0.02092   2.97335
   A76        3.04075   0.00027  -0.01440   0.05087   0.03650   3.07725
    D1       -1.34762   0.00000  -0.00499  -0.00573  -0.01070  -1.35832
    D2        0.88326   0.00009  -0.00654  -0.00396  -0.01050   0.87277
    D3        2.92172   0.00000  -0.00533  -0.00781  -0.01313   2.90859
    D4        2.76354  -0.00010  -0.00609  -0.00693  -0.01302   2.75052
    D5       -1.28876  -0.00002  -0.00765  -0.00516  -0.01282  -1.30158
    D6        0.74970  -0.00010  -0.00643  -0.00902  -0.01545   0.73425
    D7        0.70675  -0.00004  -0.00613  -0.00920  -0.01534   0.69141
    D8        2.93763   0.00005  -0.00769  -0.00743  -0.01513   2.92250
    D9       -1.30710  -0.00004  -0.00648  -0.01128  -0.01777  -1.32486
   D10       -2.44162   0.00023   0.00032   0.03506   0.03540  -2.40623
   D11        0.74161   0.00022   0.00009   0.03434   0.03444   0.77605
   D12       -0.21924  -0.00006   0.00151   0.02814   0.02964  -0.18960
   D13        2.96399  -0.00007   0.00129   0.02742   0.02869   2.99268
   D14        1.74949   0.00015   0.00015   0.04019   0.04034   1.78983
   D15       -1.35046   0.00014  -0.00007   0.03946   0.03939  -1.31107
   D16       -1.28344   0.00002   0.00151  -0.08405  -0.08269  -1.36613
   D17        0.74990  -0.00011   0.00039  -0.08365  -0.08334   0.66656
   D18        2.84433  -0.00001  -0.00214  -0.07414  -0.07605   2.76828
   D19        2.74200   0.00006   0.00234  -0.07926  -0.07705   2.66495
   D20       -1.50783  -0.00007   0.00122  -0.07887  -0.07771  -1.58554
   D21        0.58660   0.00003  -0.00131  -0.06935  -0.07042   0.51618
   D22        0.79513  -0.00003   0.00322  -0.08730  -0.08425   0.71088
   D23        2.82847  -0.00015   0.00210  -0.08691  -0.08490   2.74357
   D24       -1.36028  -0.00005  -0.00043  -0.07739  -0.07761  -1.43790
   D25       -0.89024  -0.00005  -0.00107  -0.01274  -0.01381  -0.90405
   D26       -2.96684  -0.00004  -0.00124  -0.01269  -0.01394  -2.98078
   D27        1.22732  -0.00003  -0.00117  -0.01252  -0.01368   1.21364
   D28       -3.13437  -0.00004   0.00030  -0.01174  -0.01145   3.13736
   D29        1.07222  -0.00003   0.00012  -0.01170  -0.01158   1.06064
   D30       -1.01681  -0.00003   0.00020  -0.01153  -0.01132  -1.02813
   D31        1.09157   0.00000  -0.00048  -0.01171  -0.01218   1.07938
   D32       -0.98503   0.00001  -0.00065  -0.01166  -0.01231  -0.99734
   D33       -3.07405   0.00002  -0.00057  -0.01149  -0.01206  -3.08611
   D34        0.94468  -0.00005  -0.00460  -0.03105  -0.03565   0.90903
   D35       -1.17973  -0.00007  -0.00338  -0.02984  -0.03323  -1.21295
   D36        3.02531  -0.00008  -0.00259  -0.03203  -0.03462   2.99069
   D37       -3.09585  -0.00002  -0.00568  -0.02871  -0.03439  -3.13024
   D38        1.06292  -0.00004  -0.00447  -0.02750  -0.03197   1.03095
   D39       -1.01522  -0.00005  -0.00367  -0.02969  -0.03336  -1.04858
   D40       -1.05041  -0.00004  -0.00549  -0.02725  -0.03274  -1.08315
   D41        3.10836  -0.00006  -0.00427  -0.02604  -0.03032   3.07805
   D42        1.03021  -0.00007  -0.00348  -0.02823  -0.03171   0.99851
   D43        3.09204  -0.00001  -0.00008   0.00251   0.00242   3.09446
   D44       -0.00786  -0.00002  -0.00032   0.00167   0.00134  -0.00652
   D45       -2.32957   0.00011   0.00471   0.21000   0.21452  -2.11505
   D46        1.28369  -0.00002  -0.00980   0.10044   0.09033   1.37402
   D47        1.81243   0.00003   0.00337   0.21294   0.21686   2.02928
   D48       -0.85750  -0.00010  -0.01113   0.10338   0.09267  -0.76483
   D49       -0.20494   0.00007   0.00416   0.21982   0.22421   0.01927
   D50       -2.87487  -0.00006  -0.01035   0.11026   0.10002  -2.77485
   D51       -2.12997   0.00031   0.01743   0.21921   0.23699  -1.89298
   D52        2.02083   0.00024   0.01267   0.23874   0.25192   2.27274
   D53       -0.01276   0.00023   0.01869   0.23051   0.24981   0.23705
   D54        1.94900   0.00015   0.01417   0.22371   0.23721   2.18621
   D55       -0.18338   0.00009   0.00941   0.24324   0.25214   0.06875
   D56       -2.21697   0.00007   0.01542   0.23502   0.25003  -1.96694
   D57       -0.05206   0.00023   0.01311   0.23185   0.24459   0.19253
   D58       -2.18445   0.00017   0.00835   0.25138   0.25952  -1.92493
   D59        2.06515   0.00015   0.01436   0.24315   0.25741   2.32256
   D60        0.15683   0.00014   0.00976   0.01478   0.02448   0.18131
   D61       -1.97626   0.00000   0.00761   0.01748   0.02536  -1.95090
   D62        2.32032   0.00002   0.01455   0.01414   0.02857   2.34890
   D63        2.81687   0.00032   0.02268   0.13063   0.15284   2.96971
   D64        0.68379   0.00017   0.02052   0.13333   0.15372   0.83751
   D65       -1.30282   0.00020   0.02746   0.13000   0.15693  -1.14589
   D66        3.03888  -0.00025  -0.05047  -0.01890  -0.06967   2.96922
   D67       -0.00187  -0.00052  -0.03607  -0.06977  -0.10617  -0.10804
   D68       -1.42690  -0.00043  -0.03277  -0.02592  -0.05680  -1.48369
   D69       -1.00413  -0.00020  -0.00391  -0.03447  -0.03837  -1.04251
   D70       -3.07930   0.00020  -0.00237  -0.03233  -0.03471  -3.11401
   D71        1.02113  -0.00009  -0.00169  -0.03811  -0.03980   0.98132
   D72       -3.13258  -0.00029  -0.00579  -0.03359  -0.03937   3.11123
   D73        1.07543   0.00011  -0.00425  -0.03145  -0.03570   1.03973
   D74       -1.10732  -0.00018  -0.00357  -0.03722  -0.04080  -1.14812
   D75        1.08014  -0.00023  -0.00638  -0.03445  -0.04083   1.03931
   D76       -0.99503   0.00017  -0.00485  -0.03232  -0.03716  -1.03219
   D77        3.10540  -0.00012  -0.00417  -0.03809  -0.04226   3.06314
   D78       -3.06594  -0.00004  -0.00985  -0.05465  -0.06449  -3.13042
   D79        1.10252  -0.00016  -0.00727  -0.05979  -0.06704   1.03548
   D80       -0.98663  -0.00007  -0.00556  -0.05969  -0.06524  -1.05187
   D81       -0.99326  -0.00031  -0.00740  -0.05791  -0.06532  -1.05858
   D82       -3.10799  -0.00043  -0.00482  -0.06305  -0.06787   3.10733
   D83        1.08605  -0.00034  -0.00311  -0.06296  -0.06607   1.01998
   D84        1.20983   0.00009  -0.00506  -0.05739  -0.06247   1.14736
   D85       -0.90490  -0.00002  -0.00248  -0.06253  -0.06503  -0.96993
   D86       -2.99405   0.00006  -0.00077  -0.06244  -0.06322  -3.05728
   D87       -3.11569  -0.00006   0.03781  -0.03669   0.00065  -3.11504
   D88        0.98291  -0.00010   0.06133  -0.04036   0.02146   1.00438
   D89       -1.02316   0.00012   0.05246  -0.03958   0.01285  -1.01031
   D90        1.11653  -0.00036   0.03410  -0.03337   0.00027   1.11680
   D91       -1.06805  -0.00040   0.05763  -0.03704   0.02107  -1.04698
   D92       -3.07412  -0.00018   0.04875  -0.03626   0.01246  -3.06166
   D93       -1.07869  -0.00012   0.03077  -0.03284  -0.00253  -1.08122
   D94        3.01992  -0.00016   0.05430  -0.03651   0.01828   3.03820
   D95        1.01384   0.00006   0.04543  -0.03574   0.00967   1.02351
   D96       -3.07294  -0.00016  -0.03569   0.01865  -0.01691  -3.08985
   D97        0.01169   0.00001  -0.01345   0.01410   0.00051   0.01221
   D98       -2.50504   0.00042   0.03882   0.03613   0.07512  -2.42992
   D99       -0.42539   0.00032   0.04857   0.02843   0.07678  -0.34861
   D100       1.62586   0.00022   0.04003   0.02742   0.06762   1.69348
   D101      -0.25598   0.00015   0.01292   0.02861   0.04171  -0.21427
   D102       1.82367   0.00004   0.02267   0.02091   0.04337   1.86704
   D103      -2.40826  -0.00005   0.01413   0.01990   0.03421  -2.37405
   D104       1.67639   0.00018   0.03369   0.03490   0.06864   1.74503
   D105      -2.52715   0.00008   0.04344   0.02721   0.07030  -2.45685
   D106      -0.47590  -0.00002   0.03490   0.02619   0.06114  -0.41476
   D107      -0.66291  -0.00022  -0.04973  -0.09830  -0.14748  -0.81039
   D108       2.53514  -0.00038  -0.07134  -0.09351  -0.16455   2.37060
   D109      -2.91666  -0.00047  -0.02715  -0.10041  -0.12718  -3.04384
   D110       0.28139  -0.00063  -0.04876  -0.09562  -0.14425   0.13715
   D111       1.39006  -0.00041  -0.04903  -0.09962  -0.14837   1.24169
   D112      -1.69507  -0.00057  -0.07064  -0.09483  -0.16543  -1.86051
   D113       3.04049   0.00061   0.03371   0.11894   0.15369  -3.08901
   D114      -0.16186   0.00079   0.05686   0.11364   0.17191   0.01005
         Item               Value     Threshold  Converged?
 Maximum Force            0.002021     0.000450     NO 
 RMS     Force            0.000262     0.000300     YES
 Maximum Displacement     0.722994     0.001800     NO 
 RMS     Displacement     0.206993     0.001200     NO 
 Predicted change in Energy=-8.350077D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 22:04:51 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.816912    0.172016   -0.053308
      2          6           0       -3.980649   -0.355268    0.811374
      3          6           0       -5.345396   -0.155668    0.161015
      4          1           0       -5.485148    0.874974   -0.151833
      5          1           0       -6.123938   -0.393650    0.878933
      6          1           0       -5.477987   -0.795406   -0.702930
      7          6           0       -3.777177   -1.799101    1.259751
      8          1           0       -2.813541   -1.957458    1.736043
      9          1           0       -3.856798   -2.486959    0.423074
     10          1           0       -4.538812   -2.070245    1.982991
     11          6           0       -2.398477   -0.709163   -1.212084
     12          8           0       -1.243472   -0.911026   -1.498647
     13          7           0       -1.611828    0.467007    0.743183
     14          1           0       -1.737100    1.351589    1.210560
     15          1           0       -1.491812   -0.224931    1.470049
     16         29           0        0.100860    0.493236   -0.340807
     17          1           0        4.483472   -1.810721   -0.368783
     18          1           0        4.054324   -0.068812    1.351933
     19          1           0        4.170406    1.187955    0.126315
     20          6           0        4.483790    0.179454    0.385776
     21          6           0        4.111931   -0.841356   -0.685177
     22          1           0        4.427035    0.460076   -2.400983
     23          6           0        4.748791   -0.508651   -2.028665
     24          1           0        4.508723   -1.256708   -2.777972
     25          8           0        2.515834   -2.474315    1.030192
     26          6           0        2.591493   -1.015527   -0.832603
     27          1           0        5.561525    0.205733    0.504068
     28          7           0        1.871321    0.183257   -1.294514
     29          6           0        1.921655   -1.485616    0.435841
     30          8           0        0.883902   -1.002188    0.842469
     31          1           0        2.019036   -2.757029    1.802569
     32          1           0        5.827871   -0.473340   -1.923455
     33         17           0       -0.243196    2.581120   -1.200140
     34          1           0       -3.955055    0.277902    1.695679
     35          1           0       -3.124946    1.106418   -0.515442
     36          8           0       -3.394419   -1.194803   -1.905982
     37          1           0       -3.059661   -1.707003   -2.646435
     38          1           0        2.408516   -1.811403   -1.550127
     39          1           0        2.417955    1.016764   -1.138343
     40          1           0        1.716770    0.139655   -2.289365
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542721   0.000000
     3  C    2.558621   1.524906   0.000000
     4  H    2.761040   2.169051   1.086107   0.000000
     5  H    3.482164   2.144696   1.085435   1.754976   0.000000
     6  H    2.905036   2.174594   1.083165   1.758957   1.755264
     7  C    2.555686   1.525482   2.523371   3.472811   2.761811
     8  H    2.781446   2.187274   3.483884   4.327150   3.760167
     9  H    2.894555   2.170304   2.778401   3.779502   3.119242
    10  H    3.484133   2.150669   2.763291   3.758635   2.557838
    11  C    1.514703   2.592854   3.297891   3.627831   4.283802
    12  O    2.395350   3.624528   4.488967   4.795365   5.453395
    13  N    1.474329   2.508407   3.829644   3.996261   4.595465
    14  H    2.038320   2.847143   4.048848   4.016359   4.732883
    15  H    2.057687   2.577819   4.070439   4.448261   4.672737
    16  Cu   2.949446   4.325066   5.507686   5.602224   6.404876
    17  H    7.571419   8.669052   9.981309  10.326346  10.774137
    18  H    7.017591   8.058229   9.475261   9.703276  10.194423
    19  H    7.063074   8.324094   9.610256   9.664629  10.442290
    20  C    7.313898   8.491984   9.837465  10.007622  10.634638
    21  C    7.031007   8.244138   9.519834   9.763922  10.364357
    22  H    7.620323   9.037322  10.121432  10.172620  11.081955
    23  C    7.848899   9.181094  10.334985  10.496210  11.255380
    24  H    7.945437   9.260963  10.341837  10.550741  11.277025
    25  O    6.051051   6.836852   8.241998   8.753893   8.888065
    26  C    5.591816   6.806736   8.044926   8.322835   8.903641
    27  H    8.397024   9.563589  10.918297  11.086346  11.706827
    28  N    4.849768   6.242623   7.369833   7.476753   8.305472
    29  C    5.043910   6.021287   7.392855   7.796055   8.131437
    30  O    3.984620   4.907478   6.323380   6.713954   7.034307
    31  H    5.950629   6.538131   7.981017   8.562939   8.529167
    32  H    8.868270  10.183335  11.370481  11.530004  12.276216
    33  Cl   3.707158   5.161116   5.947705   5.611412   6.910494
    34  H    2.089386   1.087913   2.115709   2.472040   2.412905
    35  H    1.086996   2.151557   2.642131   2.399236   3.631589
    36  O    2.373628   2.903878   3.026316   3.425225   3.980938
    37  H    3.211533   3.825160   3.938655   4.332740   4.852104
    38  H    5.786149   6.965519   8.111265   8.454690   8.984048
    39  H    5.412461   6.828323   7.958174   7.965698   8.889465
    40  H    5.055222   6.505392   7.481027   7.548335   8.473443
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784291   0.000000
     8  H    3.794499   1.086520   0.000000
     9  H    2.599518   1.086055   1.758591   0.000000
    10  H    3.117921   1.084750   1.746501   1.752750   0.000000
    11  C    3.122508   3.032943   3.228307   2.821524   4.079470
    12  O    4.310180   3.849298   3.744776   3.606390   4.932023
    13  N    4.316494   3.176606   2.882345   3.724013   4.067187
    14  H    4.718608   3.753822   3.519183   4.455076   4.489453
    15  H    4.575683   2.783008   2.195306   3.435999   3.598959
    16  Cu   5.737182   4.780770   4.337388   5.012797   5.787748
    17  H   10.018642   8.419654   7.595934   8.405024   9.327368
    18  H    9.778310   8.020898   7.133168   8.324425   8.845674
    19  H    9.884981   8.565702   7.826899   8.833406   9.482278
    20  C   10.068397   8.539442   7.722735   8.756514   9.435019
    21  C    9.590045   8.181567   7.420927   8.211996   9.135899
    22  H   10.127639   9.263581   8.682476   9.234836  10.296027
    23  C   10.316336   9.228817   8.570935   9.164109  10.236773
    24  H   10.210434   9.233283   8.630349   9.041136  10.256047
    25  O    8.350067   6.333293   5.400704   6.401499   7.130156
    26  C    8.073523   6.749214   6.058017   6.732183   7.738297
    27  H   11.150334   9.581323   8.737212   9.796017  10.458685
    28  N    7.437747   6.508421   5.976192   6.549161   7.543880
    29  C    7.518503   5.766609   4.933075   5.864585   6.668815
    30  O    6.550164   4.747089   3.922002   4.985446   5.643347
    31  H    8.144375   5.899861   4.898729   6.041636   6.596181
    32  H   11.376108  10.205263   9.500975  10.166301  11.192790
    33  Cl   6.249094   6.142184   5.985527   6.432602   7.086595
    34  H    3.037209   2.129699   2.510282   3.045264   2.436620
    35  H    3.031318   3.466807   3.814904   3.785337   4.281632
    36  O    2.438874   3.245542   3.766086   2.703324   4.147305
    37  H    3.233655   3.972606   4.396523   3.265830   4.873542
    38  H    7.996682   6.793994   6.171719   6.603336   7.798415
    39  H    8.112918   7.215234   6.669080   7.354360   8.226114
    40  H    7.426685   6.821909   6.412917   6.732094   7.891070
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207023   0.000000
    13  N    2.413558   2.657153   0.000000
    14  H    3.248588   3.564113   1.008276   0.000000
    15  H    2.872344   3.057050   1.010701   1.616452   0.000000
    16  Cu   2.907159   2.262691   2.027072   2.553744   2.516261
    17  H    7.020386   5.906262   6.601302   7.154722   6.449810
    18  H    6.973011   6.074683   5.723893   5.964740   5.549590
    19  H    6.967108   6.029618   5.859566   6.008410   5.988537
    20  C    7.120983   6.127130   6.112853   6.383858   6.086624
    21  C    6.533034   5.417281   6.042635   6.527940   6.035472
    22  H    7.026252   5.903285   6.808354   7.199625   7.105411
    23  C    7.196559   6.029099   7.006605   7.484641   7.160071
    24  H    7.103606   5.902873   7.268484   7.856329   7.424060
    25  O    5.682783   4.792836   5.076548   5.723419   4.616755
    26  C    5.013748   3.893776   4.727464   5.339895   4.754012
    27  H    8.194134   7.180946   7.182090   7.421728   7.132190
    28  N    4.362842   3.307728   4.045374   4.545449   4.372653
    29  C    4.688505   3.753721   4.048789   4.694296   3.782944
    30  O    3.883435   3.164625   2.897768   3.541950   2.577208
    31  H    5.726807   4.994968   4.969898   5.598195   4.341445
    32  H    8.260416   7.097600   7.958915   8.389351   8.071886
    33  Cl   3.933362   3.644824   3.181058   3.091112   4.069751
    34  H    3.442719   4.355450   2.536478   2.511467   2.524146
    35  H    2.075909   2.928603   2.069423   2.228297   2.895132
    36  O    1.307379   2.207493   3.599628   4.352430   3.994765
    37  H    1.868211   2.291187   4.279258   5.097113   4.647594
    38  H    4.943318   3.761694   5.158836   5.900173   5.181787
    39  H    5.116862   4.153581   4.481240   4.784761   4.861254
    40  H    4.337775   3.239167   4.514761   5.064334   4.955917
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.951393   0.000000
    18  H    4.337182   2.485815   0.000000
    19  H    4.154762   3.055354   1.759283   0.000000
    20  C    4.453814   2.128417   1.086065   1.087475   0.000000
    21  C    4.241276   1.085273   2.179440   2.186330   1.525540
    22  H    4.791786   3.047875   3.808283   2.642518   2.801428
    23  C    5.045385   2.126261   3.479107   2.803023   2.524527
    24  H    5.332104   2.472197   4.321307   3.811262   3.474548
    25  O    4.064247   2.503814   2.873485   4.119080   3.366098
    26  C    2.953216   2.104055   2.794341   2.875382   2.548179
    27  H    5.533112   2.447479   1.750972   1.744324   1.084526
    28  N    2.034743   3.414126   3.439873   2.883395   3.106184
    29  C    2.798988   2.704815   2.719345   3.507231   3.056060
    30  O    2.061454   3.883009   3.343997   4.013814   3.816285
    31  H    4.340241   3.418144   3.401761   4.795948   4.087205
    32  H    6.019776   2.452143   3.746636   3.115870   2.750499
    33  Cl   2.283875   6.505445   5.657199   4.814590   5.534213
    34  H    4.543576   8.934936   8.024246   8.325515   8.540470
    35  H    3.288208   8.149799   7.510670   7.323978   7.717792
    36  O    4.185238   8.050062   8.207657   8.187450   8.319069
    37  H    4.488414   7.880184   8.323424   8.266969   8.346057
    38  H    3.478375   2.387680   3.763942   3.861459   3.466698
    39  H    2.505808   3.585144   3.171381   2.167891   2.700315
    40  H    2.555985   3.891945   4.332051   3.599273   3.848942
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.176466   0.000000
    23  C    1.523562   1.086545   0.000000
    24  H    2.170196   1.759586   1.085672   0.000000
    25  O    2.855972   4.902683   4.266912   4.467246   0.000000
    26  C    1.537466   2.829564   2.518218   2.741970   2.367233
    27  H    2.147561   3.129070   2.754200   3.744184   4.090928
    28  N    2.538002   2.798674   3.049188   3.351124   3.589198
    29  C    2.543436   4.255611   3.875687   4.132059   1.297624
    30  O    3.574876   5.021154   4.839871   5.129493   2.205811
    31  H    3.773446   5.815331   5.213935   5.425021   0.960886
    32  H    2.147840   1.749754   1.084772   1.756137   4.868010
    33  Cl   5.562882   5.268008   5.929002   6.308661   6.176087
    34  H    8.485133   9.331412   9.499807   9.695571   7.063284
    35  H    7.496334   7.810597   8.178876   8.305197   6.857771
    36  O    7.613185   8.009918   8.172988   7.951342   6.722303
    37  H    7.485159   7.797890   7.923989   7.582908   6.722536
    38  H    2.142605   3.155629   2.720855   2.495227   2.666273
    39  H    2.554902   2.437328   2.924442   3.496909   4.110931
    40  H    3.045094   2.731421   3.111497   3.159678   4.300093
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.478398   0.000000
    28  N    1.472784   4.105241   0.000000
    29  C    1.509509   4.014221   2.404538   0.000000
    30  O    2.392051   4.842906   2.635711   1.214899   0.000000
    31  H    3.210089   4.797216   4.273058   1.869203   2.299954
    32  H    3.458044   2.534749   4.059676   4.674346   5.689714
    33  Cl   4.594172   6.499351   3.198412   4.888901   4.275827
    34  H    7.135997   9.591164   6.549570   6.263617   5.077608
    35  H    6.105810   8.792349   5.140220   5.752543   4.728742
    36  O    6.084030   9.379700   5.477313   5.816300   5.088724
    37  H    5.975254   9.375983   5.451179   5.861991   5.312335
    38  H    1.087078   4.269663   2.081486   2.070565   2.950219
    39  H    2.062474   3.638313   1.008926   2.997712   3.217623
    40  H    2.054687   4.752869   1.007727   3.179659   3.435965
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.797044   0.000000
    33  Cl   6.529150   6.834527   0.000000
    34  H    6.701642  10.457922   5.241038   0.000000
    35  H    6.838125   9.199514   3.308782   2.502913   0.000000
    36  O    6.745324   9.250484   4.968502   3.931302   2.702190
    37  H    6.832961   9.001825   5.330313   4.857523   3.529975
    38  H    3.505206   3.690770   5.142794   7.442814   6.340619
    39  H    4.801001   3.803201   3.087515   7.013761   5.578511
    40  H    5.022556   4.172625   3.314910   6.933201   5.246298
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960564   0.000000
    38  H    5.846442   5.577970   0.000000
    39  H    6.266098   6.300596   2.858004   0.000000
    40  H    5.296415   5.133414   2.198093   1.608051   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.24D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.766310    0.235394   -0.229164
      2          6           0        3.981687   -0.610960   -0.661059
      3          6           0        5.298416   -0.102206   -0.084229
      4          1           0        5.430689    0.957708   -0.280989
      5          1           0        6.123385   -0.632230   -0.549708
      6          1           0        5.358121   -0.260634    0.985622
      7          6           0        3.789447   -2.100685   -0.394867
      8          1           0        2.860693   -2.483294   -0.809054
      9          1           0        3.797580   -2.315482    0.669704
     10          1           0        4.597440   -2.662850   -0.850722
     11          6           0        2.251411   -0.009842    1.174069
     12          8           0        1.075697   -0.078014    1.438559
     13          7           0        1.626935    0.098611   -1.154779
     14          1           0        1.799271    0.664208   -1.971491
     15          1           0        1.549585   -0.855271   -1.479806
     16         29           0       -0.159427    0.593474   -0.334388
     17          1           0       -4.566955   -1.519728    0.455778
     18          1           0       -3.987451   -0.776568   -1.844476
     19          1           0       -4.173228    0.904826   -1.361281
     20          6           0       -4.482197   -0.114135   -1.140243
     21          6           0       -4.204722   -0.507516    0.307352
     22          1           0       -4.623928    1.438526    1.187236
     23          6           0       -4.932439    0.401746    1.289652
     24          1           0       -4.758864    0.096201    2.316881
     25          8           0       -2.513126   -2.719851   -0.325617
     26          6           0       -2.701845   -0.561069    0.627187
     27          1           0       -5.547958   -0.168496   -1.333624
     28          7           0       -1.999038    0.729125    0.524453
     29          6           0       -1.948782   -1.555943   -0.222366
     30          8           0       -0.876994   -1.297557   -0.732745
     31          1           0       -1.965844   -3.320691   -0.838233
     32          1           0       -6.000354    0.361459    1.103472
     33         17           0        0.152911    2.847423   -0.529949
     34          1           0        4.030064   -0.465649   -1.738138
     35          1           0        3.054086    1.283572   -0.237381
     36          8           0        3.186783   -0.093825    2.083610
     37          1           0        2.791343   -0.206971    2.951658
     38          1           0       -2.583620   -0.924913    1.644723
     39          1           0       -2.520152    1.381290   -0.042162
     40          1           0       -1.917899    1.159138    1.432209
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5882709      0.1839276      0.1637445
 Leave Link  202 at Tue Aug  3 22:04:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2158.3740082327 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2746
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.62D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       5.54%
 GePol: Cavity surface area                          =    371.648 Ang**2
 GePol: Cavity volume                                =    400.687 Ang**3
 Leave Link  301 at Tue Aug  3 22:04:51 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.17D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 22:04:52 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 22:04:53 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999177   -0.040008    0.003991   -0.005298 Ang=  -4.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76172933251    
 Leave Link  401 at Tue Aug  3 22:04:58 2021, MaxMem=  4294967296 cpu:        93.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22621548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2733.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.47D-15 for   2506    743.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2733.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.78D-11 for   2374   1828.
 E= -2904.96936012334    
 DIIS: error= 5.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.96936012334     IErMin= 1 ErrMin= 5.96D-03
 ErrMax= 5.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-01 BMatP= 3.80D-01
 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.31D-03 MaxDP=6.29D-01              OVMax= 5.66D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.79D-03    CP:  9.40D-01
 E= -2905.10405153658     Delta-E=       -0.134691413242 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10405153658     IErMin= 2 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 3.80D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
 Coeff-Com: -0.889D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.876D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.50D-04 MaxDP=1.13D-01 DE=-1.35D-01 OVMax= 1.52D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.61D-04    CP:  9.30D-01  1.10D+00
 E= -2905.10837362986     Delta-E=       -0.004322093282 Rises=F Damp=F
 DIIS: error= 9.91D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10837362986     IErMin= 3 ErrMin= 9.91D-04
 ErrMax= 9.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-03 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03
 Coeff-Com: -0.606D-01 0.494D+00 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.600D-01 0.489D+00 0.571D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.01D-04 MaxDP=7.92D-02 DE=-4.32D-03 OVMax= 5.95D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  9.37D-01  1.10D+00  9.59D-01
 E= -2905.10941570189     Delta-E=       -0.001042072026 Rises=F Damp=F
 DIIS: error= 4.57D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10941570189     IErMin= 4 ErrMin= 4.57D-04
 ErrMax= 4.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-04 BMatP= 6.44D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03
 Coeff-Com: -0.845D-02 0.164D-01 0.226D+00 0.766D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.842D-02 0.163D-01 0.225D+00 0.767D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.03D-05 MaxDP=5.68D-03 DE=-1.04D-03 OVMax= 2.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  9.36D-01  1.11D+00  1.01D+00  9.56D-01
 E= -2905.10951724330     Delta-E=       -0.000101541410 Rises=F Damp=F
 DIIS: error= 3.78D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10951724330     IErMin= 5 ErrMin= 3.78D-04
 ErrMax= 3.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 6.54D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03
 Coeff-Com:  0.247D-02-0.533D-01 0.720D-01 0.471D+00 0.508D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.246D-02-0.531D-01 0.717D-01 0.469D+00 0.510D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=3.89D-03 DE=-1.02D-04 OVMax= 1.46D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.84D-05    CP:  9.37D-01  1.10D+00  1.02D+00  9.32D-01  1.01D+00
 E= -2905.10954807400     Delta-E=       -0.000030830699 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10954807400     IErMin= 6 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.42D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com:  0.126D-02-0.118D-01-0.134D-01-0.704D-02 0.125D+00 0.906D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.125D-02-0.118D-01-0.134D-01-0.703D-02 0.125D+00 0.906D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=6.03D-03 DE=-3.08D-05 OVMax= 1.63D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  9.36D-01  1.10D+00  1.03D+00  9.17D-01  1.07D+00
                    CP:  8.69D-01
 E= -2905.10956178131     Delta-E=       -0.000013707310 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10956178131     IErMin= 7 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 1.46D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.245D-04 0.690D-02-0.200D-01-0.979D-01-0.724D-01 0.338D+00
 Coeff-Com:  0.845D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.244D-04 0.690D-02-0.199D-01-0.977D-01-0.723D-01 0.338D+00
 Coeff:      0.846D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.96D-06 MaxDP=1.22D-03 DE=-1.37D-05 OVMax= 1.65D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.47D-06    CP:  9.36D-01  1.11D+00  1.03D+00  9.19D-01  1.12D+00
                    CP:  1.00D+00  1.23D+00
 E= -2905.10957221811     Delta-E=       -0.000010436805 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10957221811     IErMin= 8 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 7.83D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.713D-03 0.101D-01-0.150D-02-0.398D-01-0.104D+00-0.340D+00
 Coeff-Com:  0.334D+00 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.712D-03 0.101D-01-0.149D-02-0.398D-01-0.104D+00-0.340D+00
 Coeff:      0.334D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=2.77D-03 DE=-1.04D-05 OVMax= 2.48D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.03D-06    CP:  9.36D-01  1.11D+00  1.03D+00  9.11D-01  1.21D+00
                    CP:  1.09D+00  1.67D+00  1.67D+00
 E= -2905.10958503371     Delta-E=       -0.000012815600 Rises=F Damp=F
 DIIS: error= 9.93D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10958503371     IErMin= 9 ErrMin= 9.93D-05
 ErrMax= 9.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 5.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-03-0.491D-02 0.218D-01 0.944D-01 0.628D-01-0.491D+00
 Coeff-Com: -0.810D+00 0.279D+00 0.185D+01
 Coeff:     -0.188D-03-0.491D-02 0.218D-01 0.944D-01 0.628D-01-0.491D+00
 Coeff:     -0.810D+00 0.279D+00 0.185D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=5.09D-03 DE=-1.28D-05 OVMax= 4.90D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.97D-06    CP:  9.36D-01  1.11D+00  1.04D+00  9.07D-01  1.30D+00
                    CP:  1.05D+00  2.60D+00  3.00D+00  2.61D+00
 E= -2905.10960267854     Delta-E=       -0.000017644827 Rises=F Damp=F
 DIIS: error= 5.82D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10960267854     IErMin=10 ErrMin= 5.82D-05
 ErrMax= 5.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 3.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-03-0.118D-01 0.985D-02 0.761D-01 0.119D+00 0.859D-01
 Coeff-Com: -0.637D+00-0.881D+00 0.797D+00 0.144D+01
 Coeff:      0.603D-03-0.118D-01 0.985D-02 0.761D-01 0.119D+00 0.859D-01
 Coeff:     -0.637D+00-0.881D+00 0.797D+00 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=3.54D-03 DE=-1.76D-05 OVMax= 5.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.35D-01  1.11D+00  1.04D+00  9.08D-01  1.39D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2905.10961108480     Delta-E=       -0.000008406264 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10961108480     IErMin=11 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03-0.255D-02-0.130D-02 0.670D-02 0.193D-01 0.115D+00
 Coeff-Com: -0.483D-01-0.286D+00-0.111D+00 0.410D+00 0.898D+00
 Coeff:      0.205D-03-0.255D-02-0.130D-02 0.670D-02 0.193D-01 0.115D+00
 Coeff:     -0.483D-01-0.286D+00-0.111D+00 0.410D+00 0.898D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.12D-06 MaxDP=1.08D-03 DE=-8.41D-06 OVMax= 1.13D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  9.35D-01  1.11D+00  1.04D+00  9.08D-01  1.42D+00
                    CP:  1.05D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.23D+00
 E= -2905.10961149999     Delta-E=       -0.000000415186 Rises=F Damp=F
 DIIS: error= 6.23D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10961149999     IErMin=12 ErrMin= 6.23D-06
 ErrMax= 6.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-04 0.113D-02-0.190D-02-0.105D-01-0.116D-01 0.158D-01
 Coeff-Com:  0.949D-01 0.559D-01-0.167D+00-0.119D+00 0.304D+00 0.839D+00
 Coeff:     -0.315D-04 0.113D-02-0.190D-02-0.105D-01-0.116D-01 0.158D-01
 Coeff:      0.949D-01 0.559D-01-0.167D+00-0.119D+00 0.304D+00 0.839D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=3.50D-04 DE=-4.15D-07 OVMax= 2.66D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.79D-07    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.42D+00
                    CP:  1.04D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.28D+00  1.14D+00
 E= -2905.10961153419     Delta-E=       -0.000000034199 Rises=F Damp=F
 DIIS: error= 5.63D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10961153419     IErMin=13 ErrMin= 5.63D-06
 ErrMax= 5.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-04 0.536D-03-0.103D-03-0.324D-02-0.334D-02-0.143D-01
 Coeff-Com:  0.289D-01 0.432D-01-0.215D-01-0.731D-01-0.325D-01 0.185D+00
 Coeff-Com:  0.891D+00
 Coeff:     -0.316D-04 0.536D-03-0.103D-03-0.324D-02-0.334D-02-0.143D-01
 Coeff:      0.289D-01 0.432D-01-0.215D-01-0.731D-01-0.325D-01 0.185D+00
 Coeff:      0.891D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.13D-07 MaxDP=1.36D-04 DE=-3.42D-08 OVMax= 5.62D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.42D+00
                    CP:  1.03D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.29D+00  1.14D+00  1.28D+00
 E= -2905.10961154328     Delta-E=       -0.000000009089 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10961154328     IErMin=14 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 9.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-05-0.214D-03 0.389D-03 0.202D-02 0.202D-02-0.410D-02
 Coeff-Com: -0.171D-01-0.827D-02 0.295D-01 0.220D-01-0.586D-01-0.166D+00
 Coeff-Com:  0.702D-01 0.113D+01
 Coeff:      0.554D-05-0.214D-03 0.389D-03 0.202D-02 0.202D-02-0.410D-02
 Coeff:     -0.171D-01-0.827D-02 0.295D-01 0.220D-01-0.586D-01-0.166D+00
 Coeff:      0.702D-01 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=7.72D-05 DE=-9.09D-09 OVMax= 4.57D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.43D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.29D+00  1.20D+00  1.36D+00  1.26D+00
 E= -2905.10961155109     Delta-E=       -0.000000007808 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10961155109     IErMin=15 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 4.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.318D-03 0.130D-03 0.216D-02 0.206D-02 0.677D-02
 Coeff-Com: -0.192D-01-0.234D-01 0.183D-01 0.421D-01-0.177D-02-0.142D+00
 Coeff-Com: -0.467D+00 0.319D+00 0.126D+01
 Coeff:      0.166D-04-0.318D-03 0.130D-03 0.216D-02 0.206D-02 0.677D-02
 Coeff:     -0.192D-01-0.234D-01 0.183D-01 0.421D-01-0.177D-02-0.142D+00
 Coeff:     -0.467D+00 0.319D+00 0.126D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=4.20D-05 DE=-7.81D-09 OVMax= 6.91D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.43D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.29D+00  1.22D+00  1.47D+00  1.73D+00  1.82D+00
 E= -2905.10961155916     Delta-E=       -0.000000008069 Rises=F Damp=F
 DIIS: error= 3.47D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10961155916     IErMin=16 ErrMin= 3.47D-06
 ErrMax= 3.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 2.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-05 0.886D-04-0.376D-03-0.117D-02-0.108D-02 0.813D-02
 Coeff-Com:  0.770D-02-0.363D-02-0.195D-01-0.224D-02 0.553D-01 0.962D-01
 Coeff-Com: -0.346D+00-0.113D+01 0.753D+00 0.158D+01
 Coeff:      0.108D-05 0.886D-04-0.376D-03-0.117D-02-0.108D-02 0.813D-02
 Coeff:      0.770D-02-0.363D-02-0.195D-01-0.224D-02 0.553D-01 0.962D-01
 Coeff:     -0.346D+00-0.113D+01 0.753D+00 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.62D-07 MaxDP=4.27D-05 DE=-8.07D-09 OVMax= 1.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.43D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.29D+00  1.23D+00  1.57D+00  2.48D+00  3.00D+00
                    CP:  2.26D+00
 E= -2905.10961156851     Delta-E=       -0.000000009351 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10961156851     IErMin=17 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 1.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-05 0.199D-03-0.245D-03-0.163D-02-0.154D-02 0.796D-03
 Coeff-Com:  0.121D-01 0.933D-02-0.166D-01-0.213D-01 0.234D-01 0.113D+00
 Coeff-Com:  0.999D-01-0.658D+00-0.291D+00 0.692D+00 0.104D+01
 Coeff:     -0.765D-05 0.199D-03-0.245D-03-0.163D-02-0.154D-02 0.796D-03
 Coeff:      0.121D-01 0.933D-02-0.166D-01-0.213D-01 0.234D-01 0.113D+00
 Coeff:      0.999D-01-0.658D+00-0.291D+00 0.692D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=3.32D-05 DE=-9.35D-09 OVMax= 7.09D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  9.35D-01  1.11D+00  1.04D+00  9.06D-01  1.43D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.29D+00  1.25D+00  1.61D+00  2.79D+00  3.00D+00
                    CP:  2.95D+00  1.86D+00
 E= -2905.10961157070     Delta-E=       -0.000000002195 Rises=F Damp=F
 DIIS: error= 4.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10961157070     IErMin=18 ErrMin= 4.28D-07
 ErrMax= 4.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 6.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-05 0.143D-04 0.393D-04-0.115D-04-0.180D-03-0.150D-02
 Coeff-Com:  0.958D-04 0.288D-02 0.147D-02-0.376D-02-0.963D-02 0.333D-02
 Coeff-Com:  0.141D+00 0.162D+00-0.316D+00-0.294D+00 0.256D+00 0.106D+01
 Coeff:     -0.151D-05 0.143D-04 0.393D-04-0.115D-04-0.180D-03-0.150D-02
 Coeff:      0.958D-04 0.288D-02 0.147D-02-0.376D-02-0.963D-02 0.333D-02
 Coeff:      0.141D+00 0.162D+00-0.316D+00-0.294D+00 0.256D+00 0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=3.01D-05 DE=-2.19D-09 OVMax= 2.58D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.42D-08    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.43D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.29D+00  1.25D+00  1.60D+00  2.88D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  1.27D+00
 E= -2905.10961157104     Delta-E=       -0.000000000334 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10961157104     IErMin=19 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.920D-06-0.273D-04 0.351D-04 0.264D-03 0.118D-03-0.612D-04
 Coeff-Com: -0.209D-02-0.943D-03 0.282D-02 0.263D-02-0.504D-02-0.162D-01
 Coeff-Com: -0.545D-02 0.108D+00 0.364D-01-0.121D+00-0.187D+00 0.241D-01
 Coeff-Com:  0.116D+01
 Coeff:      0.920D-06-0.273D-04 0.351D-04 0.264D-03 0.118D-03-0.612D-04
 Coeff:     -0.209D-02-0.943D-03 0.282D-02 0.263D-02-0.504D-02-0.162D-01
 Coeff:     -0.545D-02 0.108D+00 0.364D-01-0.121D+00-0.187D+00 0.241D-01
 Coeff:      0.116D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.87D-08 MaxDP=9.68D-06 DE=-3.34D-10 OVMax= 6.61D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.04D-08    CP:  9.35D-01  1.11D+00  1.04D+00  9.07D-01  1.43D+00
                    CP:  1.03D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.29D+00  1.25D+00  1.60D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00  1.38D+00  1.30D+00
 E= -2905.10961157100     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10961157104     IErMin=20 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 3.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-06-0.445D-05-0.325D-05 0.341D-04 0.382D-04 0.212D-03
 Coeff-Com: -0.305D-03-0.441D-03 0.250D-03 0.658D-03 0.482D-03-0.241D-02
 Coeff-Com: -0.261D-01-0.176D-01 0.640D-01 0.416D-01-0.780D-01-0.196D+00
 Coeff-Com:  0.205D+00 0.101D+01
 Coeff:      0.293D-06-0.445D-05-0.325D-05 0.341D-04 0.382D-04 0.212D-03
 Coeff:     -0.305D-03-0.441D-03 0.250D-03 0.658D-03 0.482D-03-0.241D-02
 Coeff:     -0.261D-01-0.176D-01 0.640D-01 0.416D-01-0.780D-01-0.196D+00
 Coeff:      0.205D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.99D-06 DE= 3.73D-11 OVMax= 1.83D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10961157124     Delta-E=       -0.000000000239 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10961157124     IErMin=20 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-05-0.954D-05-0.653D-04 0.134D-04 0.483D-04 0.544D-03
 Coeff-Com:  0.321D-04-0.753D-03-0.477D-03 0.185D-02 0.428D-02-0.477D-02
 Coeff-Com: -0.361D-01-0.851D-03 0.458D-01 0.496D-01-0.322D-01-0.357D+00
 Coeff-Com:  0.138D+00 0.119D+01
 Coeff:      0.463D-05-0.954D-05-0.653D-04 0.134D-04 0.483D-04 0.544D-03
 Coeff:      0.321D-04-0.753D-03-0.477D-03 0.185D-02 0.428D-02-0.477D-02
 Coeff:     -0.361D-01-0.851D-03 0.458D-01 0.496D-01-0.322D-01-0.357D+00
 Coeff:      0.138D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.03D-08 MaxDP=4.62D-06 DE=-2.39D-10 OVMax= 2.51D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00
 E= -2905.10961157138     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10961157138     IErMin=20 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 6.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-05-0.141D-04 0.195D-06-0.144D-03 0.207D-03 0.162D-03
 Coeff-Com: -0.263D-03-0.234D-03 0.169D-03 0.207D-02 0.192D-01 0.168D-01
 Coeff-Com: -0.542D-01-0.340D-01 0.675D-01 0.169D+00-0.219D+00-0.905D+00
 Coeff-Com:  0.575D-01 0.188D+01
 Coeff:      0.378D-05-0.141D-04 0.195D-06-0.144D-03 0.207D-03 0.162D-03
 Coeff:     -0.263D-03-0.234D-03 0.169D-03 0.207D-02 0.192D-01 0.168D-01
 Coeff:     -0.542D-01-0.340D-01 0.675D-01 0.169D+00-0.219D+00-0.905D+00
 Coeff:      0.575D-01 0.188D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=2.43D-06 DE=-1.43D-10 OVMax= 4.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  2.03D+00
 E= -2905.10961157137     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10961157138     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 4.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.506D-04 0.118D-04-0.933D-04 0.175D-03 0.151D-04
 Coeff-Com: -0.851D-05-0.615D-03-0.688D-03 0.668D-02 0.213D-01-0.116D-01
 Coeff-Com: -0.305D-01-0.144D-01 0.560D-01 0.153D+00-0.305D+00-0.741D+00
 Coeff-Com:  0.483D+00 0.138D+01
 Coeff:      0.106D-04-0.506D-04 0.118D-04-0.933D-04 0.175D-03 0.151D-04
 Coeff:     -0.851D-05-0.615D-03-0.688D-03 0.668D-02 0.213D-01-0.116D-01
 Coeff:     -0.305D-01-0.144D-01 0.560D-01 0.153D+00-0.305D+00-0.741D+00
 Coeff:      0.483D+00 0.138D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=3.24D-06 DE= 7.28D-12 OVMax= 4.49D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  2.43D+00  2.02D+00
 E= -2905.10961157139     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.32D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10961157139     IErMin=20 ErrMin= 5.32D-08
 ErrMax= 5.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-13 BMatP= 2.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-05 0.703D-05-0.736D-04 0.432D-04 0.173D-03-0.719D-04
 Coeff-Com: -0.554D-03-0.530D-03-0.108D-02 0.151D-03 0.856D-02 0.200D-02
 Coeff-Com: -0.198D-01-0.333D-01 0.930D-01 0.237D+00-0.183D+00-0.613D+00
 Coeff-Com:  0.373D+00 0.114D+01
 Coeff:     -0.681D-05 0.703D-05-0.736D-04 0.432D-04 0.173D-03-0.719D-04
 Coeff:     -0.554D-03-0.530D-03-0.108D-02 0.151D-03 0.856D-02 0.200D-02
 Coeff:     -0.198D-01-0.333D-01 0.930D-01 0.237D+00-0.183D+00-0.613D+00
 Coeff:      0.373D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=2.79D-06 DE=-1.27D-11 OVMax= 2.45D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.68D-09    CP:  1.00D+00  2.57D+00  2.54D+00  1.63D+00
 E= -2905.10961157125     Delta-E=        0.000000000133 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10961157139     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 7.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-04-0.251D-04-0.456D-04 0.367D-04 0.756D-04 0.906D-04
 Coeff-Com: -0.587D-03-0.599D-02-0.477D-02 0.141D-01 0.941D-02-0.151D-01
 Coeff-Com: -0.370D-01 0.469D-01 0.197D+00 0.571D-01-0.377D+00-0.221D+00
 Coeff-Com:  0.331D+00 0.101D+01
 Coeff:      0.255D-04-0.251D-04-0.456D-04 0.367D-04 0.756D-04 0.906D-04
 Coeff:     -0.587D-03-0.599D-02-0.477D-02 0.141D-01 0.941D-02-0.151D-01
 Coeff:     -0.370D-01 0.469D-01 0.197D+00 0.571D-01-0.377D+00-0.221D+00
 Coeff:      0.331D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.37D-09 MaxDP=9.55D-07 DE= 1.33D-10 OVMax= 1.11D-06

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.10961157     A.U. after   25 cycles
            NFock= 25  Conv=0.54D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900727550673D+03 PE=-1.119108270148D+04 EE= 3.226871531003D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 22:17:29 2021, MaxMem=  4294967296 cpu:     11948.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14010548D+03


 **** Warning!!: The largest beta MO coefficient is  0.13847489D+03

 Leave Link  801 at Tue Aug  3 22:17:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 22:17:31 2021, MaxMem=  4294967296 cpu:        31.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 22:17:31 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 22:32:06 2021, MaxMem=  4294967296 cpu:     13977.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.40D+01 4.66D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.18D-01 1.64D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.59D-03 7.77D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.73D-05 6.34D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.79D-07 4.48D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.15D-09 3.80D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.44D-11 4.18D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.43D-13 4.28D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.82D-14 1.02D-08.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.77D-16 1.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 00:01:18 2021, MaxMem=  4294967296 cpu:     85566.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Aug  4 00:01:37 2021, MaxMem=  4294967296 cpu:       297.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 00:01:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 00:11:44 2021, MaxMem=  4294967296 cpu:      9673.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.22468954D-01-3.41895125D+00 2.45294539D-01
 Polarizability= 2.39742623D+02 2.54712237D+00 2.13718822D+02
                -6.67887734D+00 5.85936968D-01 1.95982043D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000103690    0.000016684    0.000077779
      2        6           0.000072300   -0.000058428    0.000062205
      3        6           0.000051421    0.000023630    0.000038805
      4        1          -0.000011086    0.000054727    0.000008769
      5        1           0.000016659   -0.000004971    0.000003554
      6        1           0.000002115    0.000001549   -0.000006784
      7        6          -0.000096557   -0.000059455    0.000057477
      8        1           0.000087068   -0.000041137    0.000214252
      9        1          -0.000007384    0.000011497    0.000014233
     10        1          -0.000038990    0.000017624   -0.000034175
     11        6           0.000344652   -0.000212238   -0.000192847
     12        8          -0.000045533   -0.000160063   -0.000201117
     13        7           0.000146126    0.000287476   -0.000087715
     14        1           0.000017442   -0.000145678   -0.000018480
     15        1          -0.000411536    0.000066263   -0.000383030
     16       29          -0.000738422   -0.000415520   -0.000219402
     17        1           0.000018134   -0.000068447    0.000075252
     18        1           0.000184883    0.000159182    0.000141054
     19        1          -0.000193930   -0.000147389   -0.000106336
     20        6           0.000276156    0.000221152    0.000025594
     21        6           0.000075915    0.000152496    0.000324294
     22        1           0.000150538   -0.000037011   -0.000100290
     23        6           0.000018653   -0.000047533    0.000012938
     24        1          -0.000136668   -0.000060661   -0.000041350
     25        8          -0.000024596    0.000021197   -0.000228447
     26        6          -0.000292111    0.000007793   -0.000005961
     27        1           0.000046288   -0.000019977    0.000011352
     28        7           0.000086649    0.000372535    0.000035397
     29        6           0.000175398   -0.001014918   -0.000889285
     30        8           0.000365355    0.000190378    0.000817596
     31        1          -0.000075212    0.000092667    0.000330416
     32        1          -0.000027781   -0.000008474    0.000000277
     33       17           0.000217346    0.000191371   -0.000262688
     34        1          -0.000174111   -0.000013048    0.000128349
     35        1           0.000093780    0.000080611    0.000212616
     36        8          -0.000087081    0.000136020   -0.000122659
     37        1           0.000009369    0.000125190    0.000073782
     38        1           0.000179730    0.000120032   -0.000006633
     39        1           0.000063049    0.000106467    0.000227334
     40        1          -0.000234339    0.000058410    0.000013875
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001014918 RMS     0.000217589
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 00:11:44 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000741788 RMS     0.000176136
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17614D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.81D-04 DEPred=-8.35D-04 R= 9.35D-01
 TightC=F SS=  1.41D+00  RLast= 1.09D+00 DXNew= 4.0363D+00 3.2808D+00
 Trust test= 9.35D-01 RLast= 1.09D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---   -0.00002   0.00046   0.00168   0.00181   0.00207
     Eigenvalues ---    0.00228   0.00281   0.00303   0.00365   0.00657
     Eigenvalues ---    0.00755   0.00920   0.01130   0.01756   0.01954
     Eigenvalues ---    0.02011   0.02044   0.02875   0.02944   0.03404
     Eigenvalues ---    0.03450   0.03760   0.03850   0.03948   0.04077
     Eigenvalues ---    0.04360   0.04519   0.04546   0.04582   0.04605
     Eigenvalues ---    0.04652   0.04673   0.04764   0.04772   0.04820
     Eigenvalues ---    0.04844   0.04871   0.04919   0.04992   0.04995
     Eigenvalues ---    0.05060   0.05153   0.05641   0.05665   0.05937
     Eigenvalues ---    0.06209   0.07281   0.07905   0.08411   0.09371
     Eigenvalues ---    0.10195   0.12567   0.12620   0.12806   0.12970
     Eigenvalues ---    0.13249   0.13607   0.13670   0.13987   0.14277
     Eigenvalues ---    0.15080   0.15340   0.15556   0.15580   0.15951
     Eigenvalues ---    0.16294   0.16979   0.17353   0.18378   0.19185
     Eigenvalues ---    0.19440   0.19639   0.20488   0.21350   0.24774
     Eigenvalues ---    0.25448   0.25732   0.27198   0.28048   0.30582
     Eigenvalues ---    0.30591   0.31106   0.31663   0.31888   0.33688
     Eigenvalues ---    0.34237   0.34874   0.34892   0.35028   0.35045
     Eigenvalues ---    0.35194   0.35240   0.35305   0.35385   0.35422
     Eigenvalues ---    0.35609   0.35713   0.35743   0.36139   0.36175
     Eigenvalues ---    0.36248   0.36297   0.38267   0.46758   0.47283
     Eigenvalues ---    0.47532   0.47754   0.48429   0.50255   0.54973
     Eigenvalues ---    0.55235   0.74173   0.81733   0.88840
 Eigenvalue     1 is  -1.71D-05 should be greater than     0.000000 Eigenvector:
                          D52       D55       D51       D58       D53
   1                   -0.22849  -0.21979  -0.21754  -0.21576  -0.21390
                          D54       D56       D57       D59      D100
   1                   -0.20884  -0.20520  -0.20481  -0.20117   0.19747
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.86976671D-04 EMin=-1.71034337D-05
 Quintic linear search produced a step of -0.12414.
 Iteration  1 RMS(Cart)=  0.06663517 RMS(Int)=  0.00087473
 Iteration  2 RMS(Cart)=  0.00184900 RMS(Int)=  0.00010360
 Iteration  3 RMS(Cart)=  0.00000110 RMS(Int)=  0.00010360
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010360
 ITry= 1 IFail=0 DXMaxC= 2.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91532   0.00039  -0.00019   0.00097   0.00078   2.91610
    R2        2.86237   0.00046   0.00009   0.00087   0.00096   2.86334
    R3        2.78608  -0.00027  -0.00017  -0.00118  -0.00135   2.78473
    R4        2.05412  -0.00005   0.00002  -0.00056  -0.00054   2.05358
    R5        2.88166  -0.00007   0.00009  -0.00003   0.00005   2.88171
    R6        2.88274   0.00015   0.00003   0.00025   0.00028   2.88302
    R7        2.05586   0.00009   0.00002   0.00022   0.00024   2.05610
    R8        2.05245   0.00005   0.00001   0.00006   0.00007   2.05251
    R9        2.05117  -0.00001  -0.00002  -0.00002  -0.00004   2.05114
   R10        2.04688   0.00000   0.00000   0.00003   0.00003   2.04692
   R11        2.05322   0.00018   0.00001   0.00033   0.00034   2.05356
   R12        2.05235  -0.00002  -0.00001   0.00026   0.00026   2.05260
   R13        2.04988   0.00000   0.00002   0.00006   0.00007   2.04995
   R14        2.28094   0.00003   0.00019  -0.00042  -0.00023   2.28071
   R15        2.47059  -0.00001  -0.00021   0.00087   0.00066   2.47125
   R16        1.90536  -0.00014   0.00004  -0.00022  -0.00018   1.90518
   R17        1.90995  -0.00037  -0.00005  -0.00066  -0.00071   1.90924
   R18        3.83061   0.00005  -0.00140  -0.00394  -0.00535   3.82526
   R19        3.84511  -0.00009  -0.00090  -0.00115  -0.00207   3.84304
   R20        3.89558   0.00052   0.00103   0.00173   0.00284   3.89842
   R21        4.31590   0.00024   0.00249   0.00798   0.01047   4.32637
   R22        2.05087   0.00009   0.00006   0.00011   0.00018   2.05105
   R23        2.05236   0.00001  -0.00007   0.00039   0.00033   2.05269
   R24        2.05503  -0.00005  -0.00002  -0.00030  -0.00032   2.05471
   R25        2.88285   0.00027   0.00008   0.00017   0.00025   2.88310
   R26        2.04946   0.00005   0.00002   0.00003   0.00005   2.04950
   R27        2.87912   0.00009   0.00003   0.00051   0.00054   2.87966
   R28        2.90539   0.00045  -0.00123   0.00291   0.00168   2.90707
   R29        2.05327  -0.00004   0.00007  -0.00006   0.00001   2.05328
   R30        2.05162   0.00010   0.00013   0.00010   0.00023   2.05185
   R31        2.04992  -0.00003  -0.00003  -0.00003  -0.00006   2.04986
   R32        2.45215  -0.00009  -0.00023  -0.00050  -0.00073   2.45142
   R33        1.81581   0.00027   0.00009   0.00048   0.00057   1.81638
   R34        2.78316   0.00029  -0.00002   0.00027   0.00017   2.78333
   R35        2.85256  -0.00004  -0.00009  -0.00071  -0.00081   2.85175
   R36        2.05428  -0.00011  -0.00004  -0.00050  -0.00054   2.05374
   R37        1.90659   0.00016   0.00003   0.00018   0.00021   1.90680
   R38        1.90433   0.00002   0.00001   0.00006   0.00007   1.90440
   R39        2.29583   0.00047   0.00008   0.00122   0.00135   2.29717
   R40        1.81520  -0.00012  -0.00001  -0.00012  -0.00014   1.81506
    A1        2.02454   0.00005   0.00078  -0.00054   0.00024   2.02478
    A2        1.96294  -0.00025   0.00085  -0.00028   0.00058   1.96351
    A3        1.89477   0.00009   0.00013   0.00033   0.00046   1.89523
    A4        1.87957   0.00035  -0.00122  -0.00098  -0.00220   1.87737
    A5        1.82670  -0.00010  -0.00002   0.00298   0.00297   1.82967
    A6        1.86431  -0.00015  -0.00072  -0.00137  -0.00208   1.86222
    A7        1.97287  -0.00022  -0.00035  -0.00106  -0.00140   1.97147
    A8        1.96885   0.00026   0.00050   0.00220   0.00270   1.97154
    A9        1.81205   0.00009   0.00005   0.00098   0.00103   1.81308
   A10        1.94832   0.00001  -0.00011  -0.00083  -0.00094   1.94738
   A11        1.86664   0.00000  -0.00014  -0.00073  -0.00087   1.86577
   A12        1.88473  -0.00014   0.00005  -0.00059  -0.00054   1.88418
   A13        1.94144   0.00000   0.00000   0.00010   0.00011   1.94155
   A14        1.90831  -0.00003   0.00002  -0.00023  -0.00021   1.90810
   A15        1.95241   0.00001   0.00002   0.00011   0.00013   1.95255
   A16        1.88208   0.00001  -0.00002   0.00011   0.00008   1.88216
   A17        1.89121   0.00001  -0.00003  -0.00009  -0.00012   1.89109
   A18        1.88626   0.00001   0.00000   0.00000   0.00001   1.88627
   A19        1.96610   0.00009   0.00020   0.00147   0.00167   1.96777
   A20        1.94254   0.00001   0.00007   0.00035   0.00043   1.94297
   A21        1.91654  -0.00008  -0.00020  -0.00137  -0.00157   1.91497
   A22        1.88643   0.00001   0.00008   0.00060   0.00068   1.88711
   A23        1.86922  -0.00004  -0.00010  -0.00057  -0.00067   1.86856
   A24        1.87953   0.00000  -0.00007  -0.00058  -0.00065   1.87888
   A25        2.14511   0.00048  -0.00054   0.00156   0.00102   2.14613
   A26        1.99511  -0.00037   0.00048  -0.00216  -0.00168   1.99343
   A27        2.14221  -0.00011   0.00006   0.00063   0.00069   2.14290
   A28        1.90118  -0.00030   0.00063  -0.00072   0.00025   1.90143
   A29        1.92688  -0.00038  -0.00010  -0.00203  -0.00235   1.92453
   A30        1.98701   0.00074  -0.00237   0.00017  -0.00208   1.98493
   A31        1.85669   0.00015  -0.00019  -0.00062  -0.00093   1.85575
   A32        1.91931  -0.00020   0.00155   0.00038   0.00186   1.92118
   A33        1.86828  -0.00005   0.00061   0.00280   0.00334   1.87161
   A34        1.57540   0.00019   0.00229   0.00317   0.00534   1.58074
   A35        1.65666  -0.00004   0.00096  -0.00131  -0.00019   1.65646
   A36        1.39795  -0.00001   0.00031  -0.00115  -0.00088   1.39707
   A37        1.66493  -0.00027  -0.00135  -0.01097  -0.01265   1.65228
   A38        2.78293  -0.00025  -0.01572   0.01953   0.00367   2.78660
   A39        1.88629  -0.00004  -0.00002  -0.00006  -0.00008   1.88621
   A40        1.95536   0.00044  -0.00017   0.00288   0.00272   1.95808
   A41        1.87703  -0.00017   0.00025  -0.00023   0.00002   1.87704
   A42        1.96364  -0.00038   0.00003  -0.00195  -0.00192   1.96172
   A43        1.86494   0.00017  -0.00024   0.00022  -0.00002   1.86492
   A44        1.91242  -0.00002   0.00015  -0.00091  -0.00076   1.91166
   A45        1.88554   0.00000  -0.00016   0.00076   0.00060   1.88614
   A46        1.88496   0.00003   0.00044  -0.00096  -0.00053   1.88444
   A47        1.83934  -0.00005   0.00022  -0.00073  -0.00051   1.83883
   A48        1.95091  -0.00014   0.00003  -0.00032  -0.00029   1.95062
   A49        1.96511   0.00049   0.00000   0.00275   0.00276   1.96787
   A50        1.93217  -0.00032  -0.00049  -0.00161  -0.00210   1.93007
   A51        1.95312   0.00027  -0.00057   0.00120   0.00064   1.95375
   A52        1.94519  -0.00015   0.00001  -0.00117  -0.00116   1.94403
   A53        1.91495  -0.00002   0.00028   0.00025   0.00053   1.91548
   A54        1.88844  -0.00006   0.00006  -0.00051  -0.00045   1.88799
   A55        1.87422  -0.00010   0.00021  -0.00007   0.00014   1.87436
   A56        1.88529   0.00007   0.00003   0.00030   0.00033   1.88562
   A57        1.93436  -0.00010  -0.00022  -0.00060  -0.00083   1.93353
   A58        2.00582  -0.00006   0.00031  -0.00043  -0.00017   2.00565
   A59        1.97527   0.00013   0.00309  -0.00457  -0.00154   1.97373
   A60        1.88882  -0.00012  -0.00003  -0.00231  -0.00231   1.88650
   A61        1.87553   0.00000  -0.00027   0.00014   0.00006   1.87559
   A62        1.88242   0.00011  -0.00132   0.00326   0.00192   1.88433
   A63        1.82549  -0.00005  -0.00228   0.00481   0.00249   1.82798
   A64        1.98501   0.00011  -0.00022   0.00283   0.00284   1.98785
   A65        1.84733   0.00002  -0.00022  -0.00629  -0.00661   1.84072
   A66        1.91332  -0.00024  -0.00065  -0.00139  -0.00211   1.91121
   A67        1.93795  -0.00006   0.00032   0.00027   0.00058   1.93853
   A68        1.92773   0.00005   0.00012   0.00291   0.00293   1.93066
   A69        1.84590   0.00011   0.00070   0.00120   0.00191   1.84781
   A70        2.00311   0.00023   0.00092   0.00100   0.00174   2.00485
   A71        2.14244  -0.00022   0.00001  -0.00117  -0.00135   2.14109
   A72        2.13693   0.00000  -0.00102   0.00054  -0.00013   2.13680
   A73        2.00535  -0.00013  -0.00052   0.00009   0.00023   2.00558
   A74        1.91955  -0.00010   0.00004  -0.00018  -0.00014   1.91941
   A75        2.97335   0.00018   0.00260   0.00201   0.00446   2.97781
   A76        3.07725   0.00042  -0.00453   0.03032   0.02574   3.10299
    D1       -1.35832   0.00012   0.00133   0.00041   0.00174  -1.35658
    D2        0.87277   0.00017   0.00130   0.00026   0.00156   0.87433
    D3        2.90859   0.00018   0.00163   0.00121   0.00284   2.91143
    D4        2.75052  -0.00019   0.00162   0.00248   0.00410   2.75462
    D5       -1.30158  -0.00014   0.00159   0.00233   0.00392  -1.29766
    D6        0.73425  -0.00013   0.00192   0.00328   0.00520   0.73944
    D7        0.69141   0.00009   0.00190   0.00413   0.00603   0.69745
    D8        2.92250   0.00014   0.00188   0.00397   0.00585   2.92835
    D9       -1.32486   0.00015   0.00221   0.00492   0.00713  -1.31773
   D10       -2.40623   0.00004  -0.00439   0.02569   0.02130  -2.38493
   D11        0.77605   0.00019  -0.00428   0.02468   0.02040   0.79646
   D12       -0.18960   0.00003  -0.00368   0.02407   0.02039  -0.16921
   D13        2.99268   0.00019  -0.00356   0.02305   0.01949   3.01218
   D14        1.78983  -0.00003  -0.00501   0.02347   0.01846   1.80829
   D15       -1.31107   0.00012  -0.00489   0.02246   0.01757  -1.29350
   D16       -1.36613   0.00015   0.01026   0.00503   0.01541  -1.35073
   D17        0.66656  -0.00005   0.01035   0.00271   0.01309   0.67965
   D18        2.76828   0.00012   0.00944   0.00496   0.01426   2.78254
   D19        2.66495  -0.00001   0.00957   0.00673   0.01640   2.68135
   D20       -1.58554  -0.00021   0.00965   0.00440   0.01408  -1.57145
   D21        0.51618  -0.00004   0.00874   0.00666   0.01525   0.53143
   D22        0.71088   0.00002   0.01046   0.00440   0.01497   0.72585
   D23        2.74357  -0.00019   0.01054   0.00208   0.01266   2.75623
   D24       -1.43790  -0.00001   0.00964   0.00433   0.01382  -1.42407
   D25       -0.90405   0.00005   0.00171  -0.00002   0.00169  -0.90236
   D26       -2.98078   0.00006   0.00173  -0.00007   0.00166  -2.97911
   D27        1.21364   0.00007   0.00170   0.00001   0.00171   1.21534
   D28        3.13736  -0.00013   0.00142  -0.00145  -0.00003   3.13734
   D29        1.06064  -0.00012   0.00144  -0.00150  -0.00006   1.06058
   D30       -1.02813  -0.00012   0.00141  -0.00142  -0.00001  -1.02814
   D31        1.07938   0.00003   0.00151   0.00017   0.00168   1.08107
   D32       -0.99734   0.00005   0.00153   0.00012   0.00165  -0.99569
   D33       -3.08611   0.00005   0.00150   0.00020   0.00170  -3.08442
   D34        0.90903   0.00016   0.00443   0.01382   0.01824   0.92728
   D35       -1.21295   0.00007   0.00413   0.01173   0.01585  -1.19710
   D36        2.99069   0.00011   0.00430   0.01311   0.01741   3.00810
   D37       -3.13024   0.00008   0.00427   0.01351   0.01778  -3.11246
   D38        1.03095   0.00000   0.00397   0.01143   0.01539   1.04635
   D39       -1.04858   0.00004   0.00414   0.01281   0.01695  -1.03163
   D40       -1.08315   0.00000   0.00406   0.01179   0.01586  -1.06730
   D41        3.07805  -0.00008   0.00376   0.00970   0.01347   3.09151
   D42        0.99851  -0.00004   0.00394   0.01109   0.01502   1.01353
   D43        3.09446  -0.00012  -0.00030   0.00263   0.00233   3.09679
   D44       -0.00652   0.00002  -0.00017   0.00160   0.00143  -0.00509
   D45       -2.11505  -0.00026  -0.02663  -0.04683  -0.07324  -2.18830
   D46        1.37402  -0.00004  -0.01121  -0.06754  -0.07846   1.29555
   D47        2.02928  -0.00024  -0.02692  -0.04630  -0.07349   1.95579
   D48       -0.76483  -0.00003  -0.01150  -0.06701  -0.07871  -0.84354
   D49        0.01927  -0.00029  -0.02783  -0.04729  -0.07517  -0.05590
   D50       -2.77485  -0.00008  -0.01242  -0.06800  -0.08039  -2.85523
   D51       -1.89298  -0.00012  -0.02942  -0.05646  -0.08629  -1.97927
   D52        2.27274  -0.00006  -0.03127  -0.04824  -0.07988   2.19286
   D53        0.23705   0.00002  -0.03101  -0.04233  -0.07373   0.16332
   D54        2.18621  -0.00009  -0.02945  -0.05561  -0.08474   2.10148
   D55        0.06875  -0.00003  -0.03130  -0.04739  -0.07833  -0.00958
   D56       -1.96694   0.00004  -0.03104  -0.04147  -0.07218  -2.03912
   D57        0.19253  -0.00009  -0.03036  -0.04889  -0.07922   0.11331
   D58       -1.92493  -0.00004  -0.03222  -0.04067  -0.07282  -1.99775
   D59        2.32256   0.00004  -0.03196  -0.03475  -0.06667   2.25589
   D60        0.18131   0.00018  -0.00304  -0.00355  -0.00662   0.17469
   D61       -1.95090   0.00017  -0.00315  -0.00122  -0.00447  -1.95536
   D62        2.34890   0.00014  -0.00355   0.00127  -0.00233   2.34657
   D63        2.96971  -0.00001  -0.01897   0.01961   0.00080   2.97051
   D64        0.83751  -0.00002  -0.01908   0.02194   0.00296   0.84046
   D65       -1.14589  -0.00004  -0.01948   0.02443   0.00509  -1.14079
   D66        2.96922   0.00015   0.00865   0.01664   0.02528   2.99450
   D67       -0.10804  -0.00027   0.01318  -0.01368  -0.00045  -0.10849
   D68       -1.48369   0.00037   0.00705   0.03545   0.04231  -1.44139
   D69       -1.04251  -0.00006   0.00476  -0.00428   0.00048  -1.04203
   D70       -3.11401  -0.00001   0.00431  -0.00339   0.00092  -3.11309
   D71        0.98132   0.00015   0.00494  -0.00314   0.00180   0.98312
   D72        3.11123  -0.00005   0.00489  -0.00490  -0.00002   3.11122
   D73        1.03973   0.00000   0.00443  -0.00401   0.00042   1.04015
   D74       -1.14812   0.00016   0.00506  -0.00377   0.00130  -1.14682
   D75        1.03931  -0.00001   0.00507  -0.00335   0.00172   1.04103
   D76       -1.03219   0.00004   0.00461  -0.00245   0.00216  -1.03004
   D77        3.06314   0.00020   0.00525  -0.00221   0.00304   3.06618
   D78       -3.13042  -0.00003   0.00801  -0.00660   0.00141  -3.12901
   D79        1.03548  -0.00003   0.00832  -0.00596   0.00236   1.03784
   D80       -1.05187   0.00000   0.00810  -0.00576   0.00234  -1.04953
   D81       -1.05858  -0.00010   0.00811  -0.00646   0.00164  -1.05693
   D82        3.10733  -0.00009   0.00843  -0.00583   0.00260   3.10992
   D83        1.01998  -0.00007   0.00820  -0.00563   0.00258   1.02255
   D84        1.14736   0.00019   0.00776  -0.00432   0.00343   1.15079
   D85       -0.96993   0.00019   0.00807  -0.00368   0.00439  -0.96554
   D86       -3.05728   0.00022   0.00785  -0.00348   0.00437  -3.05291
   D87       -3.11504  -0.00004  -0.00008  -0.02729  -0.02733   3.14082
   D88        1.00438  -0.00010  -0.00266  -0.02324  -0.02596   0.97841
   D89       -1.01031  -0.00003  -0.00160  -0.02509  -0.02668  -1.03699
   D90        1.11680  -0.00027  -0.00003  -0.02922  -0.02920   1.08759
   D91       -1.04698  -0.00032  -0.00262  -0.02517  -0.02783  -1.07481
   D92       -3.06166  -0.00026  -0.00155  -0.02702  -0.02856  -3.09022
   D93       -1.08122  -0.00020   0.00031  -0.02964  -0.02927  -1.11049
   D94        3.03820  -0.00025  -0.00227  -0.02559  -0.02791   3.01029
   D95        1.02351  -0.00019  -0.00120  -0.02743  -0.02863   0.99488
   D96       -3.08985  -0.00032   0.00210  -0.01580  -0.01369  -3.10355
   D97        0.01221  -0.00004  -0.00006  -0.00554  -0.00561   0.00659
   D98       -2.42992  -0.00022  -0.00933   0.02265   0.01333  -2.41659
   D99       -0.34861  -0.00016  -0.00953   0.01667   0.00716  -0.34145
   D100       1.69348  -0.00003  -0.00839   0.02012   0.01171   1.70519
   D101      -0.21427  -0.00009  -0.00518   0.01636   0.01120  -0.20307
   D102       1.86704  -0.00003  -0.00538   0.01038   0.00503   1.87208
   D103      -2.37405   0.00010  -0.00425   0.01384   0.00959  -2.36447
   D104       1.74503  -0.00011  -0.00852   0.02350   0.01500   1.76003
   D105      -2.45685  -0.00005  -0.00873   0.01752   0.00883  -2.44801
   D106      -0.41476   0.00009  -0.00759   0.02097   0.01339  -0.40137
   D107      -0.81039   0.00010   0.01831  -0.02481  -0.00653  -0.81692
   D108       2.37060  -0.00017   0.02043  -0.03499  -0.01456   2.35604
   D109      -3.04384   0.00009   0.01579  -0.02100  -0.00522  -3.04906
   D110       0.13715  -0.00018   0.01791  -0.03118  -0.01325   0.12390
   D111       1.24169   0.00000   0.01842  -0.02698  -0.00857   1.23312
   D112      -1.86051  -0.00027   0.02054  -0.03715  -0.01660  -1.87711
   D113      -3.08901   0.00001  -0.01908   0.01844  -0.00070  -3.08971
   D114       0.01005   0.00032  -0.02134   0.02948   0.00802   0.01808
         Item               Value     Threshold  Converged?
 Maximum Force            0.000742     0.000450     NO 
 RMS     Force            0.000176     0.000300     YES
 Maximum Displacement     0.234424     0.001800     NO 
 RMS     Displacement     0.066480     0.001200     NO 
 Predicted change in Energy=-1.234143D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 00:11:45 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.819065    0.157588   -0.039384
      2          6           0       -3.993959   -0.349431    0.823063
      3          6           0       -5.355136   -0.084685    0.188612
      4          1           0       -5.459073    0.957405   -0.099405
      5          1           0       -6.136499   -0.310552    0.907348
      6          1           0       -5.517749   -0.698828   -0.688695
      7          6           0       -3.842058   -1.810205    1.236107
      8          1           0       -2.889128   -2.013921    1.717084
      9          1           0       -3.938186   -2.474244    0.381929
     10          1           0       -4.619326   -2.072618    1.945869
     11          6           0       -2.443071   -0.707861   -1.224918
     12          8           0       -1.299726   -0.962048   -1.516060
     13          7           0       -1.596254    0.384818    0.750956
     14          1           0       -1.688962    1.252995    1.255038
     15          1           0       -1.490764   -0.338622    1.448283
     16         29           0        0.098030    0.401930   -0.356592
     17          1           0        4.546468   -1.752774   -0.311165
     18          1           0        4.045032    0.039608    1.340978
     19          1           0        4.131439    1.249960    0.067211
     20          6           0        4.475012    0.263470    0.368912
     21          6           0        4.147511   -0.808041   -0.666601
     22          1           0        4.441597    0.439311   -2.426633
     23          6           0        4.788343   -0.504782   -2.015483
     24          1           0        4.577705   -1.286843   -2.738640
     25          8           0        2.592246   -2.485025    1.048291
     26          6           0        2.634930   -1.038724   -0.826034
     27          1           0        5.550233    0.329785    0.494420
     28          7           0        1.876215    0.129315   -1.304991
     29          6           0        1.972864   -1.519959    0.441799
     30          8           0        0.921731   -1.060021    0.843407
     31          1           0        2.104180   -2.767562    1.826652
     32          1           0        5.864762   -0.433228   -1.902081
     33         17           0       -0.285036    2.466563   -1.268718
     34          1           0       -3.940053    0.260751    1.722287
     35          1           0       -3.094528    1.116136   -0.470947
     36          8           0       -3.462254   -1.117983   -1.934300
     37          1           0       -3.153646   -1.625470   -2.689124
     38          1           0        2.490062   -1.847285   -1.537624
     39          1           0        2.393411    0.983103   -1.157652
     40          1           0        1.721593    0.068787   -2.298981
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543133   0.000000
     3  C    2.557799   1.524934   0.000000
     4  H    2.759158   2.169177   1.086143   0.000000
     5  H    3.481497   2.144550   1.085414   1.755041   0.000000
     6  H    2.904814   2.174725   1.083181   1.758923   1.755266
     7  C    2.558438   1.525628   2.522712   3.472463   2.760707
     8  H    2.793839   2.188709   3.484160   4.328167   3.755337
     9  H    2.890757   2.170839   2.784801   3.784309   3.128931
    10  H    3.486544   2.149686   2.753406   3.750915   2.546609
    11  C    1.515212   2.593830   3.296444   3.624384   4.283202
    12  O    2.396362   3.620178   4.485759   4.794933   5.449012
    13  N    1.473614   2.508647   3.829603   3.996542   4.595849
    14  H    2.037787   2.840313   4.045675   4.016918   4.727172
    15  H    2.055180   2.580117   4.072423   4.452247   4.677206
    16  Cu   2.944448   4.324408   5.501915   5.590715   6.401135
    17  H    7.614094   8.728959  10.053560  10.368258  10.848528
    18  H    7.002510   8.065045   9.471354   9.656348  10.196775
    19  H    7.036629   8.315735   9.580768   9.596420  10.419768
    20  C    7.306263   8.503256   9.837964   9.969299  10.640657
    21  C    7.061093   8.289328   9.568435   9.783914  10.415646
    22  H    7.648238   9.074208  10.153328  10.183697  11.116377
    23  C    7.887735   9.230942  10.388680  10.527054  11.310739
    24  H    8.005285   9.329410  10.424746  10.617869  11.359601
    25  O    6.119537   6.927451   8.346351   8.831267   8.996621
    26  C    5.638798   6.865625   8.110540   8.368118   8.970664
    27  H    8.388072   9.573971  10.917526  11.043159  11.711543
    28  N    4.862943   6.262328   7.387089   7.479680   8.324152
    29  C    5.099832   6.092493   7.471526   7.852638   8.212257
    30  O    4.031805   4.966825   6.385851   6.758222   7.098197
    31  H    6.023034   6.636403   8.094591   8.647998   8.648168
    32  H    8.900987  10.228773  11.418345  11.550443  12.326321
    33  Cl   3.641968   5.105045   5.859914   5.515026   6.832807
    34  H    2.090631   1.088040   2.115170   2.472107   2.411408
    35  H    1.086710   2.152051   2.643357   2.398815   3.631627
    36  O    2.373074   2.911432   3.026130   3.414873   3.984782
    37  H    3.211287   3.830126   3.937251   4.323527   4.853971
    38  H    5.869504   7.061086   8.223976   8.551228   9.097087
    39  H    5.394618   6.818898   7.936786   7.923512   8.871140
    40  H    5.072598   6.526071   7.502785   7.562391   8.495532
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783516   0.000000
     8  H    3.798274   1.086698   0.000000
     9  H    2.606407   1.086190   1.759278   0.000000
    10  H    3.104092   1.084789   1.746246   1.752474   0.000000
    11  C    3.121100   3.037923   3.249636   2.817345   4.080752
    12  O    4.306453   3.841517   3.753113   3.584770   4.923217
    13  N    4.315670   3.177599   2.891172   3.714171   4.075019
    14  H    4.716706   3.744246   3.510929   4.440004   4.485976
    15  H    4.573077   2.781935   2.198705   3.418753   3.611404
    16  Cu   5.732272   4.791089   4.365728   5.010871   5.803290
    17  H   10.126292   8.530223   7.711684   8.543433   9.445014
    18  H    9.803654   8.101789   7.241616   8.424428   8.938595
    19  H    9.872993   8.620185   7.916019   8.893120   9.546977
    20  C   10.094544   8.615440   7.825256   8.847437   9.521087
    21  C    9.665903   8.273926   7.526645   8.321908   9.234804
    22  H   10.173710   9.332467   8.770876   9.305783  10.369614
    23  C   10.392957   9.314547   8.669089   9.261677  10.327374
    24  H   10.318248   9.325499   8.725578   9.147036  10.351205
    25  O    8.484082   6.472320   5.542083   6.564350   7.278908
    26  C    8.160917   6.840978   6.159031   6.835623   7.834323
    27  H   11.178463   9.661510   8.843680   9.894712  10.549795
    28  N    7.465678   6.551150   6.036131   6.590256   7.590036
    29  C    7.619813   5.876094   5.050674   5.987884   6.784145
    30  O    6.629080   4.838458   4.024410   5.082497   5.739694
    31  H    8.288572   6.051696   5.051050   6.219602   6.760377
    32  H   11.450083  10.294010   9.603516  10.270357  11.287622
    33  Cl   6.143079   6.100599   5.980890   6.362525   7.051511
    34  H    3.036898   2.129515   2.505714   3.045778   2.440495
    35  H    3.035375   3.469338   3.824515   3.785496   4.281840
    36  O    2.439730   3.267247   3.803127   2.725962   4.160030
    37  H    3.232548   3.989421   4.431199   3.281354   4.881733
    38  H    8.134167   6.913082   6.289402   6.737962   7.920158
    39  H    8.101559   7.239732   6.719484   7.376494   8.255165
    40  H    7.455893   6.854318   6.459504   6.759245   7.925379
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206902   0.000000
    13  N    2.411458   2.653553   0.000000
    14  H    3.250204   3.568880   1.008179   0.000000
    15  H    2.861684   3.035208   1.010326   1.615509   0.000000
    16  Cu   2.905654   2.271239   2.024242   2.552451   2.516000
    17  H    7.126040   6.021212   6.590177   7.097057   6.445436
    18  H    7.016980   6.142672   5.682552   5.861601   5.549739
    19  H    6.980462   6.074313   5.832876   5.940371   6.003342
    20  C    7.165449   6.196984   6.084485   6.305470   6.092458
    21  C    6.614948   5.515224   6.035165   6.481125   6.040136
    22  H    7.082287   5.979610   6.823173   7.197259   7.128328
    23  C    7.277333   6.125609   7.014816   7.466027   7.173037
    24  H    7.205406   6.012020   7.286254   7.853111   7.433422
    25  O    5.803465   4.903346   5.086053   5.687203   4.630120
    26  C    5.104378   3.995438   4.734584   5.317789   4.762773
    27  H    8.241707   7.254846   7.151301   7.337356   7.136684
    28  N    4.400398   3.364851   4.043543   4.530661   4.374474
    29  C    4.789356   3.854130   4.057382   4.664718   3.795429
    30  O    3.965335   3.242153   2.904540   3.512150   2.589676
    31  H    5.850807   5.100998   4.978738   5.556937   4.355059
    32  H    8.339908   7.194341   7.960814   8.358797   8.083171
    33  Cl   3.838751   3.584152   3.183087   3.132587   4.087168
    34  H    3.444588   4.353557   2.540132   2.504053   2.536404
    35  H    2.078421   2.938099   2.067051   2.230106   2.893410
    36  O    1.307730   2.208115   3.598746   4.351779   3.991998
    37  H    1.868374   2.291992   4.277953   5.097771   4.641045
    38  H    5.072659   3.891863   5.188242   5.905500   5.199873
    39  H    5.124006   4.189430   4.462976   4.749703   4.860521
    40  H    4.370495   3.286937   4.517754   5.066092   4.952495
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.943016   0.000000
    18  H    4.311826   2.488705   0.000000
    19  H    4.143326   3.054805   1.759233   0.000000
    20  C    4.438862   2.129049   1.086237   1.087304   0.000000
    21  C    4.237739   1.085367   2.181602   2.184973   1.525673
    22  H    4.811761   3.048186   3.809452   2.640570   2.801269
    23  C    5.056983   2.126191   3.480619   2.801475   2.524624
    24  H    5.347298   2.471983   4.322788   3.808848   3.474319
    25  O    4.065626   2.490642   2.927461   4.157133   3.400087
    26  C    2.954948   2.104504   2.801273   2.876717   2.551374
    27  H    5.518690   2.448176   1.751141   1.744192   1.084550
    28  N    2.033647   3.414704   3.422421   2.867895   3.094139
    29  C    2.801087   2.691579   2.744932   3.531603   3.073545
    30  O    2.062954   3.866738   3.348398   4.029978   3.821333
    31  H    4.340146   3.400709   3.447171   4.831759   4.114974
    32  H    6.028368   2.451553   3.748656   3.116993   2.752126
    33  Cl   2.289416   6.485611   5.608040   4.771800   5.494862
    34  H    4.543984   8.956017   7.997242   8.298602   8.523201
    35  H    3.273469   8.163394   7.444145   7.247215   7.663573
    36  O    4.180302   8.196167   8.272050   8.202279   8.379343
    37  H    4.486029   8.059941   8.416363   8.302887   8.433036
    38  H    3.489358   2.396234   3.776857   3.855197   3.468457
    39  H    2.499646   3.582907   3.140253   2.142952   2.679801
    40  H    2.553393   3.905050   4.318393   3.577903   3.838863
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.177174   0.000000
    23  C    1.523848   1.086549   0.000000
    24  H    2.169715   1.759398   1.085791   0.000000
    25  O    2.858668   4.903768   4.258041   4.440556   0.000000
    26  C    1.538355   2.830292   2.517354   2.737517   2.367848
    27  H    2.147148   3.126279   2.752561   3.743257   4.120633
    28  N    2.538694   2.816978   3.063881   3.370297   3.589626
    29  C    2.542532   4.261606   3.872434   4.117613   1.297235
    30  O    3.570613   5.032953   4.840685   5.123345   2.205275
    31  H    3.772431   5.817043   5.204508   5.399328   0.961187
    32  H    2.148452   1.749822   1.084739   1.756418   4.860445
    33  Cl   5.543740   5.271772   5.926695   6.316247   6.177824
    34  H    8.500459   9.354009   9.525852   9.738949   7.117899
    35  H    7.495857   7.815113   8.194670   8.353437   6.900424
    36  O    7.720859   8.070838   8.273751   8.081858   6.886336
    37  H    7.620084   7.875274   8.048907   7.738922   6.908138
    38  H    2.141459   3.134860   2.704211   2.472810   2.665354
    39  H    2.554643   2.470039   2.947096   3.524673   4.115050
    40  H    3.052633   2.748091   3.132779   3.191928   4.299328
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480719   0.000000
    28  N    1.472876   4.095910   0.000000
    29  C    1.509079   4.027641   2.404313   0.000000
    30  O    2.392183   4.845243   2.634611   1.215612   0.000000
    31  H    3.210501   4.821170   4.272125   1.868575   2.297967
    32  H    3.457791   2.534627   4.072036   4.671363   5.688948
    33  Cl   4.583580   6.459477   3.183559   4.890434   4.284175
    34  H    7.170284   9.569637   6.558251   6.306597   5.114080
    35  H    6.131574   8.733967   5.135926   5.784511   4.753264
    36  O    6.197596   9.445615   5.518246   5.945413   5.190216
    37  H    6.109254   9.471825   5.504052   6.007904   5.422841
    38  H    1.086793   4.270068   2.082756   2.071896   2.957830
    39  H    2.063029   3.622388   1.009036   3.000071   3.216277
    40  H    2.056778   4.746545   1.007764   3.177913   3.433452
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.787446   0.000000
    33  Cl   6.533432   6.828613   0.000000
    34  H    6.761237  10.476261   5.212569   0.000000
    35  H    6.883940   9.204214   3.217661   2.501373   0.000000
    36  O    6.917446   9.352174   4.835979   3.936982   2.695907
    37  H    7.024339   9.130857   5.195307   4.861771   3.527068
    38  H    3.509155   3.677089   5.136415   7.511139   6.411498
    39  H    4.801793   3.822362   3.063832   6.994898   5.532335
    40  H    5.021165   4.192302   3.292011   6.947063   5.256774
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960490   0.000000
    38  H    6.009934   5.764251   0.000000
    39  H    6.269494   6.318219   2.857414   0.000000
    40  H    5.330450   5.175971   2.200350   1.609330   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.80D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.767627    0.209838   -0.273043
      2          6           0        3.989660   -0.645825   -0.667673
      3          6           0        5.308528   -0.064744   -0.169319
      4          1           0        5.411403    0.978434   -0.453756
      5          1           0        6.133271   -0.613316   -0.613156
      6          1           0        5.399100   -0.135070    0.907776
      7          6           0        3.839905   -2.113049   -0.277330
      8          1           0        2.918795   -2.554572   -0.648175
      9          1           0        3.864842   -2.239364    0.801202
     10          1           0        4.659279   -2.688377   -0.694933
     11          6           0        2.295145    0.072499    1.160054
     12          8           0        1.130014   -0.017837    1.461587
     13          7           0        1.606494   -0.027499   -1.148818
     14          1           0        1.749535    0.457982   -2.020753
     15          1           0        1.536075   -1.008874   -1.378386
     16         29           0       -0.159437    0.524612   -0.327711
     17          1           0       -4.632801   -1.432962    0.440617
     18          1           0       -3.986135   -0.739838   -1.860481
     19          1           0       -4.137925    0.952055   -1.402920
     20          6           0       -4.477870   -0.055332   -1.175237
     21          6           0       -4.242077   -0.432525    0.284149
     22          1           0       -4.633825    1.537705    1.123680
     23          6           0       -4.968622    0.510123    1.235810
     24          1           0       -4.822601    0.217428    2.271161
     25          8           0       -2.603309   -2.722341   -0.208967
     26          6           0       -2.748530   -0.517755    0.642745
     27          1           0       -5.540504   -0.084678   -1.390167
     28          7           0       -2.003388    0.744817    0.501187
     29          6           0       -2.009635   -1.570620   -0.146451
     30          8           0       -0.925118   -1.362862   -0.654753
     31          1           0       -2.068047   -3.356045   -0.694554
     32          1           0       -6.033191    0.491484    1.028434
     33         17           0        0.197560    2.771050   -0.587506
     34          1           0        4.008956   -0.588029   -1.754005
     35          1           0        3.030181    1.258909   -0.380073
     36          8           0        3.255401    0.107377    2.047099
     37          1           0        2.886331    0.055849    2.932352
     38          1           0       -2.667798   -0.840422    1.677388
     39          1           0       -2.493529    1.389811   -0.100393
     40          1           0       -1.918710    1.208690    1.391828
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6021572      0.1813367      0.1621998
 Leave Link  202 at Wed Aug  4 00:11:45 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.9069970932 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2767
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       7.01%
 GePol: Cavity surface area                          =    371.630 Ang**2
 GePol: Cavity volume                                =    400.446 Ang**3
 Leave Link  301 at Wed Aug  4 00:11:45 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.26D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   589   589   589   589   589 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 00:11:48 2021, MaxMem=  4294967296 cpu:        37.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 00:11:48 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999726    0.023236   -0.001089    0.002645 Ang=   2.68 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76198063823    
 Leave Link  401 at Wed Aug  4 00:11:57 2021, MaxMem=  4294967296 cpu:       130.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22968867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for    649.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.26D-15 for   2315    855.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2753.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.10D-12 for   1963   1961.
 E= -2905.09546716837    
 DIIS: error= 2.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09546716837     IErMin= 1 ErrMin= 2.08D-03
 ErrMax= 2.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-02 BMatP= 3.89D-02
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.467 Goal=   None    Shift=    0.000
 GapD=    0.467 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.63D-03 MaxDP=3.16D-01              OVMax= 1.59D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.61D-03    CP:  9.93D-01
 E= -2905.10910968625     Delta-E=       -0.013642517878 Rises=F Damp=F
 DIIS: error= 4.69D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10910968625     IErMin= 2 ErrMin= 4.69D-04
 ErrMax= 4.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 3.89D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=2.87D-02 DE=-1.36D-02 OVMax= 4.55D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  9.92D-01  1.08D+00
 E= -2905.10955412134     Delta-E=       -0.000444435093 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10955412134     IErMin= 3 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 1.09D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com: -0.585D-01 0.460D+00 0.598D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.583D-01 0.459D+00 0.599D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.42D-05 MaxDP=1.19D-02 DE=-4.44D-04 OVMax= 1.46D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.19D-05    CP:  9.92D-01  1.07D+00  9.22D-01
 E= -2905.10962485369     Delta-E=       -0.000070732343 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10962485369     IErMin= 4 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.23D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.328D-02-0.204D-01 0.227D+00 0.797D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.327D-02-0.204D-01 0.227D+00 0.797D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=4.02D-03 DE=-7.07D-05 OVMax= 8.10D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  9.91D-01  1.07D+00  1.02D+00  8.90D-01
 E= -2905.10963554545     Delta-E=       -0.000010691765 Rises=F Damp=F
 DIIS: error= 8.36D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10963554545     IErMin= 5 ErrMin= 8.36D-05
 ErrMax= 8.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-02-0.475D-01 0.830D-01 0.465D+00 0.497D+00
 Coeff:      0.253D-02-0.475D-01 0.830D-01 0.465D+00 0.497D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=3.42D-03 DE=-1.07D-05 OVMax= 3.73D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.92D-06    CP:  9.92D-01  1.07D+00  1.03D+00  8.84D-01  8.72D-01
 E= -2905.10963851952     Delta-E=       -0.000002974074 Rises=F Damp=F
 DIIS: error= 7.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10963851952     IErMin= 6 ErrMin= 7.48D-05
 ErrMax= 7.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-02-0.144D-01-0.148D-01 0.114D-01 0.181D+00 0.835D+00
 Coeff:      0.157D-02-0.144D-01-0.148D-01 0.114D-01 0.181D+00 0.835D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.41D-06 MaxDP=9.70D-04 DE=-2.97D-06 OVMax= 6.02D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.06D-06    CP:  9.92D-01  1.07D+00  1.03D+00  9.23D-01  9.10D-01
                    CP:  1.22D+00
 E= -2905.10964094864     Delta-E=       -0.000002429112 Rises=F Damp=F
 DIIS: error= 6.87D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10964094864     IErMin= 7 ErrMin= 6.87D-05
 ErrMax= 6.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-03 0.128D-01-0.357D-01-0.169D+00-0.118D+00 0.255D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.382D-03 0.128D-01-0.357D-01-0.169D+00-0.118D+00 0.255D+00
 Coeff:      0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.49D-06 MaxDP=5.63D-04 DE=-2.43D-06 OVMax= 8.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  9.92D-01  1.07D+00  1.04D+00  9.29D-01  9.88D-01
                    CP:  1.45D+00  1.61D+00
 E= -2905.10964365379     Delta-E=       -0.000002705158 Rises=F Damp=F
 DIIS: error= 5.89D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10964365379     IErMin= 8 ErrMin= 5.89D-05
 ErrMax= 5.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-07 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.162D-01-0.785D-03-0.613D-01-0.186D+00-0.529D+00
 Coeff-Com:  0.324D+00 0.144D+01
 Coeff:     -0.135D-02 0.162D-01-0.785D-03-0.613D-01-0.186D+00-0.529D+00
 Coeff:      0.324D+00 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=1.34D-03 DE=-2.71D-06 OVMax= 1.30D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  9.92D-01  1.07D+00  1.04D+00  9.35D-01  1.06D+00
                    CP:  1.75D+00  2.51D+00  2.31D+00
 E= -2905.10964701809     Delta-E=       -0.000003364295 Rises=F Damp=F
 DIIS: error= 4.50D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10964701809     IErMin= 9 ErrMin= 4.50D-05
 ErrMax= 4.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 9.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-03-0.358D-02 0.333D-01 0.132D+00-0.374D-04-0.541D+00
 Coeff-Com: -0.879D+00 0.819D+00 0.144D+01
 Coeff:     -0.401D-03-0.358D-02 0.333D-01 0.132D+00-0.374D-04-0.541D+00
 Coeff:     -0.879D+00 0.819D+00 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.78D-06 MaxDP=2.06D-03 DE=-3.36D-06 OVMax= 1.83D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.35D-06    CP:  9.92D-01  1.07D+00  1.03D+00  9.29D-01  1.05D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2905.10964994920     Delta-E=       -0.000002931114 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10964994920     IErMin=10 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 5.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-03-0.124D-01 0.138D-01 0.894D-01 0.120D+00 0.890D-01
 Coeff-Com: -0.523D+00-0.573D+00 0.570D+00 0.123D+01
 Coeff:      0.726D-03-0.124D-01 0.138D-01 0.894D-01 0.120D+00 0.890D-01
 Coeff:     -0.523D+00-0.573D+00 0.570D+00 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.06D-06 MaxDP=1.16D-03 DE=-2.93D-06 OVMax= 1.37D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.69D-06    CP:  9.92D-01  1.07D+00  1.03D+00  9.35D-01  1.04D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2905.10965078074     Delta-E=       -0.000000831533 Rises=F Damp=F
 DIIS: error= 6.00D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10965078074     IErMin=11 ErrMin= 6.00D-06
 ErrMax= 6.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-03-0.266D-02-0.844D-04 0.740D-02 0.290D-01 0.743D-01
 Coeff-Com: -0.261D-01-0.219D+00-0.300D-01 0.292D+00 0.875D+00
 Coeff:      0.224D-03-0.266D-02-0.844D-04 0.740D-02 0.290D-01 0.743D-01
 Coeff:     -0.261D-01-0.219D+00-0.300D-01 0.292D+00 0.875D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=2.75D-04 DE=-8.32D-07 OVMax= 2.06D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  9.92D-01  1.07D+00  1.03D+00  9.35D-01  1.05D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.17D+00
 E= -2905.10965081461     Delta-E=       -0.000000033870 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10965081461     IErMin=12 ErrMin= 5.45D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.858D-04 0.192D-02-0.314D-02-0.176D-01-0.176D-01 0.446D-02
 Coeff-Com:  0.112D+00 0.592D-01-0.147D+00-0.186D+00 0.338D+00 0.856D+00
 Coeff:     -0.858D-04 0.192D-02-0.314D-02-0.176D-01-0.176D-01 0.446D-02
 Coeff:      0.112D+00 0.592D-01-0.147D+00-0.186D+00 0.338D+00 0.856D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.93D-07 MaxDP=9.59D-05 DE=-3.39D-08 OVMax= 7.94D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  9.92D-01  1.07D+00  1.03D+00  9.36D-01  1.05D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.24D+00  1.35D+00
 E= -2905.10965082737     Delta-E=       -0.000000012762 Rises=F Damp=F
 DIIS: error= 5.33D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10965082737     IErMin=13 ErrMin= 5.33D-06
 ErrMax= 5.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 9.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-04 0.244D-03 0.657D-03 0.216D-02-0.256D-02-0.198D-01
 Coeff-Com: -0.201D-01 0.422D-01 0.431D-01-0.373D-01-0.289D+00-0.178D+00
 Coeff-Com:  0.146D+01
 Coeff:     -0.363D-04 0.244D-03 0.657D-03 0.216D-02-0.256D-02-0.198D-01
 Coeff:     -0.201D-01 0.422D-01 0.431D-01-0.373D-01-0.289D+00-0.178D+00
 Coeff:      0.146D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=4.29D-05 DE=-1.28D-08 OVMax= 5.81D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  9.92D-01  1.07D+00  1.03D+00  9.36D-01  1.04D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.28D+00  1.45D+00  1.86D+00
 E= -2905.10965084011     Delta-E=       -0.000000012744 Rises=F Damp=F
 DIIS: error= 4.37D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10965084011     IErMin=14 ErrMin= 4.37D-06
 ErrMax= 4.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 4.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-04-0.178D-02 0.340D-02 0.184D-01 0.167D-01-0.134D-01
 Coeff-Com: -0.121D+00-0.405D-01 0.169D+00 0.168D+00-0.492D+00-0.955D+00
 Coeff-Com:  0.756D+00 0.149D+01
 Coeff:      0.658D-04-0.178D-02 0.340D-02 0.184D-01 0.167D-01-0.134D-01
 Coeff:     -0.121D+00-0.405D-01 0.169D+00 0.168D+00-0.492D+00-0.955D+00
 Coeff:      0.756D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.09D-07 MaxDP=5.58D-05 DE=-1.27D-08 OVMax= 1.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.92D-01  1.07D+00  1.03D+00  9.35D-01  1.04D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.32D+00  1.69D+00  3.00D+00  2.41D+00
 E= -2905.10965085525     Delta-E=       -0.000000015142 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10965085525     IErMin=15 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 3.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-04-0.124D-02 0.144D-02 0.874D-02 0.118D-01 0.104D-01
 Coeff-Com: -0.534D-01-0.623D-01 0.627D-01 0.135D+00-0.607D-01-0.431D+00
 Coeff-Com: -0.802D+00 0.916D+00 0.126D+01
 Coeff:      0.687D-04-0.124D-02 0.144D-02 0.874D-02 0.118D-01 0.104D-01
 Coeff:     -0.534D-01-0.623D-01 0.627D-01 0.135D+00-0.607D-01-0.431D+00
 Coeff:     -0.802D+00 0.916D+00 0.126D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.44D-07 MaxDP=7.26D-05 DE=-1.51D-08 OVMax= 1.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  9.92D-01  1.07D+00  1.03D+00  9.34D-01  1.04D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.34D+00  1.94D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2905.10965086357     Delta-E=       -0.000000008321 Rises=F Damp=F
 DIIS: error= 7.81D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10965086357     IErMin=16 ErrMin= 7.81D-07
 ErrMax= 7.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-05 0.868D-04-0.494D-03-0.243D-02-0.571D-03 0.892D-02
 Coeff-Com:  0.171D-01-0.133D-01-0.277D-01 0.228D-02 0.124D+00 0.120D+00
 Coeff-Com: -0.534D+00-0.894D-01 0.491D+00 0.905D+00
 Coeff:      0.445D-05 0.868D-04-0.494D-03-0.243D-02-0.571D-03 0.892D-02
 Coeff:      0.171D-01-0.133D-01-0.277D-01 0.228D-02 0.124D+00 0.120D+00
 Coeff:     -0.534D+00-0.894D-01 0.491D+00 0.905D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=1.85D-05 DE=-8.32D-09 OVMax= 3.86D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.58D-08    CP:  9.92D-01  1.07D+00  1.03D+00  9.33D-01  1.04D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.34D+00  1.96D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.43D+00
 E= -2905.10965086429     Delta-E=       -0.000000000710 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10965086429     IErMin=17 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 2.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-05 0.215D-03-0.388D-03-0.212D-02-0.184D-02 0.141D-02
 Coeff-Com:  0.136D-01 0.444D-02-0.182D-01-0.193D-01 0.519D-01 0.108D+00
 Coeff-Com: -0.533D-01-0.181D+00-0.328D-01 0.324D+00 0.805D+00
 Coeff:     -0.848D-05 0.215D-03-0.388D-03-0.212D-02-0.184D-02 0.141D-02
 Coeff:      0.136D-01 0.444D-02-0.182D-01-0.193D-01 0.519D-01 0.108D+00
 Coeff:     -0.533D-01-0.181D+00-0.328D-01 0.324D+00 0.805D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.00D-08 MaxDP=6.57D-06 DE=-7.10D-10 OVMax= 7.01D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  9.92D-01  1.07D+00  1.03D+00  9.33D-01  1.04D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.34D+00  1.96D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.50D+00  1.10D+00
 E= -2905.10965086433     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 5.56D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10965086433     IErMin=18 ErrMin= 5.56D-08
 ErrMax= 5.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 3.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-06-0.322D-05 0.204D-04 0.149D-03-0.243D-04-0.543D-03
 Coeff-Com: -0.119D-02 0.103D-02 0.204D-02-0.786D-03-0.829D-02-0.605D-02
 Coeff-Com:  0.439D-01-0.240D-03-0.434D-01-0.652D-01 0.257D-01 0.105D+01
 Coeff:     -0.422D-06-0.322D-05 0.204D-04 0.149D-03-0.243D-04-0.543D-03
 Coeff:     -0.119D-02 0.103D-02 0.204D-02-0.786D-03-0.829D-02-0.605D-02
 Coeff:      0.439D-01-0.240D-03-0.434D-01-0.652D-01 0.257D-01 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=2.63D-06 DE=-4.09D-11 OVMax= 8.20D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.79D-09    CP:  9.92D-01  1.07D+00  1.03D+00  9.33D-01  1.04D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.34D+00  1.96D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.50D+00  1.13D+00  1.01D+00
 E= -2905.10965086434     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10965086434     IErMin=19 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-13 BMatP= 2.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-06-0.164D-04 0.354D-04 0.199D-03 0.101D-03-0.207D-03
 Coeff-Com: -0.136D-02-0.231D-04 0.188D-02 0.126D-02-0.641D-02-0.995D-02
 Coeff-Com:  0.153D-01 0.147D-01-0.798D-02-0.449D-01-0.651D-01 0.235D+00
 Coeff-Com:  0.868D+00
 Coeff:      0.455D-06-0.164D-04 0.354D-04 0.199D-03 0.101D-03-0.207D-03
 Coeff:     -0.136D-02-0.231D-04 0.188D-02 0.126D-02-0.641D-02-0.995D-02
 Coeff:      0.153D-01 0.147D-01-0.798D-02-0.449D-01-0.651D-01 0.235D+00
 Coeff:      0.868D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.23D-09 MaxDP=5.35D-07 DE=-1.64D-11 OVMax= 4.53D-07

 Error on total polarization charges =  0.01674
 SCF Done:  E(UBHandHLYP) =  -2905.10965086     A.U. after   19 cycles
            NFock= 19  Conv=0.42D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900717840849D+03 PE=-1.118618088237D+04 EE= 3.224446393566D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 00:21:32 2021, MaxMem=  4294967296 cpu:      9135.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14713744D+03


 **** Warning!!: The largest beta MO coefficient is  0.14571199D+03

 Leave Link  801 at Wed Aug  4 00:21:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 00:21:33 2021, MaxMem=  4294967296 cpu:        23.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 00:21:34 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 00:36:01 2021, MaxMem=  4294967296 cpu:     13846.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.42D+01 4.61D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-01 1.62D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-03 7.76D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.70D-05 6.25D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.91D-07 5.24D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.26D-09 4.08D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-11 4.44D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.53D-13 4.43D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.70D-14 7.41D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.79D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 02:06:32 2021, MaxMem=  4294967296 cpu:     86786.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Wed Aug  4 02:06:50 2021, MaxMem=  4294967296 cpu:       299.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 02:06:50 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 02:16:51 2021, MaxMem=  4294967296 cpu:      9599.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.46151030D-01-3.39209659D+00 2.93485764D-01
 Polarizability= 2.40347636D+02 2.78560432D+00 2.13484825D+02
                -6.88069615D+00 8.47957421D-01 1.95757026D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000042651    0.000076599    0.000011769
      2        6          -0.000014108    0.000020234   -0.000013175
      3        6          -0.000007020   -0.000004250   -0.000018752
      4        1          -0.000013816    0.000014716    0.000001670
      5        1           0.000001460    0.000003947   -0.000005288
      6        1           0.000003922    0.000005330   -0.000003421
      7        6           0.000119058    0.000002779   -0.000009173
      8        1           0.000039673   -0.000005199   -0.000036246
      9        1           0.000010050   -0.000019405   -0.000028251
     10        1          -0.000001691   -0.000019970   -0.000007977
     11        6          -0.000127064   -0.000099194    0.000150288
     12        8          -0.000060517   -0.000000762   -0.000035010
     13        7          -0.000139443   -0.000003680   -0.000086693
     14        1           0.000090908    0.000039045    0.000016999
     15        1           0.000017528    0.000143704    0.000082601
     16       29           0.000123363    0.000062392    0.000041900
     17        1           0.000029781    0.000000385   -0.000013486
     18        1           0.000012847    0.000010727   -0.000021577
     19        1          -0.000055826    0.000050793    0.000054139
     20        6           0.000010628    0.000042409    0.000040624
     21        6           0.000016308    0.000005023    0.000001647
     22        1          -0.000013017    0.000010944   -0.000031024
     23        6          -0.000006581   -0.000015411    0.000005027
     24        1          -0.000001994   -0.000011400   -0.000020157
     25        8           0.000005915   -0.000048748    0.000034507
     26        6          -0.000020436   -0.000031377    0.000032290
     27        1          -0.000000396   -0.000015350    0.000007062
     28        7          -0.000136372   -0.000059304   -0.000075564
     29        6          -0.000087051    0.000136423   -0.000042940
     30        8           0.000136113    0.000052207   -0.000031218
     31        1          -0.000030103   -0.000002739    0.000019489
     32        1           0.000003315    0.000003628    0.000011184
     33       17           0.000100452    0.000020460    0.000076583
     34        1          -0.000000760   -0.000027941   -0.000002528
     35        1          -0.000082173   -0.000184448   -0.000134004
     36        8           0.000023507   -0.000078915    0.000026152
     37        1           0.000007627    0.000041973    0.000006268
     38        1          -0.000047175   -0.000001162    0.000014516
     39        1           0.000055839   -0.000074232   -0.000028131
     40        1           0.000079903   -0.000040231    0.000009901
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000184448 RMS     0.000055905
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 02:16:51 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000302103 RMS     0.000070726
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .70726D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.93D-05 DEPred=-1.23D-04 R= 3.18D-01
 Trust test= 3.18D-01 RLast= 3.30D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00011   0.00131   0.00168   0.00201   0.00237
     Eigenvalues ---    0.00290   0.00296   0.00315   0.00332   0.00622
     Eigenvalues ---    0.00720   0.01043   0.01230   0.01908   0.01959
     Eigenvalues ---    0.01997   0.02172   0.02849   0.03025   0.03408
     Eigenvalues ---    0.03471   0.03770   0.03856   0.03944   0.04092
     Eigenvalues ---    0.04364   0.04501   0.04532   0.04562   0.04637
     Eigenvalues ---    0.04667   0.04670   0.04767   0.04774   0.04812
     Eigenvalues ---    0.04860   0.04877   0.04909   0.04983   0.05009
     Eigenvalues ---    0.05060   0.05189   0.05607   0.05659   0.05927
     Eigenvalues ---    0.06259   0.07328   0.07969   0.08462   0.09448
     Eigenvalues ---    0.10502   0.12565   0.12635   0.12767   0.12988
     Eigenvalues ---    0.13256   0.13642   0.13731   0.14118   0.14245
     Eigenvalues ---    0.15079   0.15335   0.15589   0.15602   0.15883
     Eigenvalues ---    0.16064   0.17125   0.17246   0.18369   0.19170
     Eigenvalues ---    0.19451   0.19736   0.20489   0.21271   0.24789
     Eigenvalues ---    0.25393   0.25717   0.27198   0.27924   0.30559
     Eigenvalues ---    0.30575   0.31114   0.31670   0.31877   0.33651
     Eigenvalues ---    0.34261   0.34866   0.34903   0.35029   0.35048
     Eigenvalues ---    0.35183   0.35232   0.35298   0.35390   0.35510
     Eigenvalues ---    0.35624   0.35718   0.35839   0.36130   0.36165
     Eigenvalues ---    0.36251   0.36300   0.38136   0.46909   0.47289
     Eigenvalues ---    0.47698   0.47849   0.48433   0.50198   0.54901
     Eigenvalues ---    0.55004   0.74089   0.81281   0.88900
 RFO step:  Lambda=-6.82645851D-05 EMin= 1.10617596D-04
 Quintic linear search produced a step of -0.44724.
 Iteration  1 RMS(Cart)=  0.08755298 RMS(Int)=  0.00157921
 Iteration  2 RMS(Cart)=  0.00354530 RMS(Int)=  0.00010336
 Iteration  3 RMS(Cart)=  0.00000307 RMS(Int)=  0.00010334
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010334
 ITry= 1 IFail=0 DXMaxC= 3.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91610  -0.00017  -0.00035   0.00065   0.00030   2.91640
    R2        2.86334  -0.00010  -0.00043   0.00049   0.00006   2.86339
    R3        2.78473   0.00021   0.00060   0.00012   0.00073   2.78546
    R4        2.05358  -0.00009   0.00024  -0.00025  -0.00001   2.05357
    R5        2.88171   0.00002  -0.00002  -0.00012  -0.00015   2.88156
    R6        2.88302   0.00004  -0.00012   0.00017   0.00004   2.88306
    R7        2.05610  -0.00002  -0.00011   0.00009  -0.00002   2.05608
    R8        2.05251   0.00002  -0.00003   0.00005   0.00002   2.05253
    R9        2.05114   0.00000   0.00002  -0.00002   0.00000   2.05113
   R10        2.04692  -0.00001  -0.00001  -0.00010  -0.00011   2.04681
   R11        2.05356   0.00002  -0.00015   0.00000  -0.00015   2.05341
   R12        2.05260   0.00004  -0.00011   0.00026   0.00014   2.05274
   R13        2.04995   0.00000  -0.00003  -0.00003  -0.00007   2.04989
   R14        2.28071  -0.00005   0.00010   0.00008   0.00018   2.28089
   R15        2.47125  -0.00003  -0.00030  -0.00014  -0.00044   2.47081
   R16        1.90518   0.00003   0.00008  -0.00024  -0.00016   1.90502
   R17        1.90924  -0.00004   0.00032  -0.00021   0.00011   1.90934
   R18        3.82526   0.00011   0.00239  -0.00100   0.00139   3.82665
   R19        3.84304  -0.00001   0.00093  -0.00180  -0.00104   3.84199
   R20        3.89842  -0.00005  -0.00127   0.01119   0.01000   3.90842
   R21        4.32637  -0.00003  -0.00468   0.00028  -0.00440   4.32197
   R22        2.05105   0.00001  -0.00008   0.00015   0.00007   2.05111
   R23        2.05269  -0.00002  -0.00015   0.00001  -0.00013   2.05256
   R24        2.05471   0.00004   0.00014   0.00016   0.00030   2.05501
   R25        2.88310   0.00009  -0.00011  -0.00006  -0.00018   2.88293
   R26        2.04950   0.00000  -0.00002   0.00011   0.00009   2.04959
   R27        2.87966   0.00003  -0.00024   0.00021  -0.00004   2.87962
   R28        2.90707   0.00001  -0.00075  -0.00024  -0.00099   2.90608
   R29        2.05328   0.00003   0.00000  -0.00007  -0.00007   2.05321
   R30        2.05185   0.00002  -0.00010   0.00019   0.00008   2.05193
   R31        2.04986   0.00000   0.00003  -0.00006  -0.00003   2.04982
   R32        2.45142   0.00006   0.00033  -0.00004   0.00029   2.45171
   R33        1.81638   0.00003  -0.00025   0.00029   0.00003   1.81641
   R34        2.78333  -0.00007  -0.00008  -0.00057  -0.00078   2.78255
   R35        2.85175  -0.00005   0.00036  -0.00036   0.00010   2.85185
   R36        2.05374   0.00000   0.00024   0.00011   0.00035   2.05409
   R37        1.90680  -0.00003  -0.00009   0.00046   0.00037   1.90717
   R38        1.90440  -0.00002  -0.00003  -0.00017  -0.00020   1.90420
   R39        2.29717  -0.00013  -0.00060   0.00006  -0.00036   2.29681
   R40        1.81506  -0.00003   0.00006  -0.00007  -0.00001   1.81506
    A1        2.02478  -0.00023  -0.00011  -0.00156  -0.00166   2.02312
    A2        1.96351  -0.00012  -0.00026  -0.00163  -0.00188   1.96163
    A3        1.89523   0.00013  -0.00021   0.00009  -0.00012   1.89511
    A4        1.87737   0.00023   0.00098   0.00155   0.00254   1.87991
    A5        1.82967  -0.00005  -0.00133   0.00058  -0.00075   1.82892
    A6        1.86222   0.00007   0.00093   0.00135   0.00228   1.86450
    A7        1.97147   0.00011   0.00063   0.00082   0.00145   1.97292
    A8        1.97154  -0.00030  -0.00121  -0.00133  -0.00254   1.96901
    A9        1.81308   0.00008  -0.00046   0.00085   0.00039   1.81348
   A10        1.94738   0.00014   0.00042   0.00036   0.00078   1.94816
   A11        1.86577  -0.00008   0.00039  -0.00070  -0.00031   1.86546
   A12        1.88418   0.00006   0.00024   0.00002   0.00026   1.88444
   A13        1.94155   0.00000  -0.00005   0.00000  -0.00004   1.94150
   A14        1.90810   0.00000   0.00010  -0.00063  -0.00053   1.90757
   A15        1.95255   0.00001  -0.00006   0.00050   0.00044   1.95299
   A16        1.88216  -0.00001  -0.00004  -0.00005  -0.00009   1.88207
   A17        1.89109   0.00000   0.00005   0.00015   0.00021   1.89129
   A18        1.88627   0.00000   0.00000   0.00001   0.00000   1.88627
   A19        1.96777  -0.00001  -0.00075  -0.00006  -0.00081   1.96696
   A20        1.94297  -0.00003  -0.00019   0.00029   0.00010   1.94307
   A21        1.91497   0.00005   0.00070  -0.00015   0.00055   1.91552
   A22        1.88711  -0.00001  -0.00030   0.00032   0.00002   1.88713
   A23        1.86856   0.00001   0.00030  -0.00017   0.00013   1.86868
   A24        1.87888  -0.00001   0.00029  -0.00025   0.00004   1.87892
   A25        2.14613   0.00006  -0.00046   0.00119   0.00073   2.14686
   A26        1.99343  -0.00001   0.00075  -0.00086  -0.00010   1.99332
   A27        2.14290  -0.00004  -0.00031  -0.00036  -0.00067   2.14224
   A28        1.90143   0.00000  -0.00011  -0.00014  -0.00033   1.90110
   A29        1.92453  -0.00010   0.00105  -0.00159  -0.00047   1.92406
   A30        1.98493   0.00028   0.00093   0.00580   0.00670   1.99163
   A31        1.85575   0.00002   0.00042  -0.00030   0.00014   1.85590
   A32        1.92118  -0.00011  -0.00083  -0.00184  -0.00267   1.91851
   A33        1.87161  -0.00011  -0.00149  -0.00236  -0.00384   1.86777
   A34        1.58074  -0.00008  -0.00239   0.00027  -0.00189   1.57884
   A35        1.65646   0.00014   0.00009   0.00355   0.00349   1.65995
   A36        1.39707  -0.00002   0.00039  -0.00430  -0.00430   1.39277
   A37        1.65228   0.00000   0.00566  -0.00102   0.00492   1.65720
   A38        2.78660  -0.00006  -0.00164  -0.00763  -0.00921   2.77739
   A39        1.88621  -0.00004   0.00004  -0.00024  -0.00021   1.88600
   A40        1.95808  -0.00003  -0.00121   0.00043  -0.00079   1.95729
   A41        1.87704   0.00000  -0.00001  -0.00053  -0.00054   1.87650
   A42        1.96172   0.00009   0.00086   0.00061   0.00147   1.96319
   A43        1.86492   0.00001   0.00001   0.00021   0.00022   1.86514
   A44        1.91166  -0.00002   0.00034  -0.00053  -0.00019   1.91147
   A45        1.88614  -0.00003  -0.00027  -0.00057  -0.00084   1.88531
   A46        1.88444  -0.00001   0.00024  -0.00014   0.00009   1.88453
   A47        1.83883   0.00004   0.00023   0.00000   0.00023   1.83906
   A48        1.95062   0.00008   0.00013  -0.00025  -0.00012   1.95049
   A49        1.96787  -0.00005  -0.00123   0.00342   0.00218   1.97005
   A50        1.93007  -0.00003   0.00094  -0.00253  -0.00159   1.92848
   A51        1.95375   0.00001  -0.00029  -0.00029  -0.00058   1.95317
   A52        1.94403   0.00002   0.00052  -0.00019   0.00033   1.94435
   A53        1.91548  -0.00002  -0.00024   0.00045   0.00022   1.91570
   A54        1.88799  -0.00002   0.00020   0.00025   0.00045   1.88845
   A55        1.87436   0.00000  -0.00006  -0.00016  -0.00022   1.87413
   A56        1.88562   0.00000  -0.00015  -0.00005  -0.00020   1.88542
   A57        1.93353  -0.00002   0.00037  -0.00077  -0.00040   1.93313
   A58        2.00565  -0.00005   0.00008   0.00353   0.00383   2.00948
   A59        1.97373   0.00000   0.00069   0.00561   0.00644   1.98018
   A60        1.88650   0.00006   0.00103  -0.00159  -0.00065   1.88585
   A61        1.87559   0.00003  -0.00003  -0.00212  -0.00259   1.87300
   A62        1.88433  -0.00004  -0.00086  -0.00477  -0.00560   1.87873
   A63        1.82798   0.00000  -0.00111  -0.00158  -0.00260   1.82538
   A64        1.98785  -0.00003  -0.00127  -0.00243  -0.00453   1.98333
   A65        1.84072   0.00003   0.00296  -0.00035   0.00287   1.84358
   A66        1.91121   0.00007   0.00095   0.00518   0.00634   1.91754
   A67        1.93853  -0.00003  -0.00026  -0.00144  -0.00145   1.93708
   A68        1.93066  -0.00001  -0.00131  -0.00048  -0.00145   1.92921
   A69        1.84781  -0.00003  -0.00085  -0.00026  -0.00132   1.84650
   A70        2.00485   0.00007  -0.00078   0.00182   0.00120   2.00604
   A71        2.14109  -0.00005   0.00060  -0.00004   0.00071   2.14180
   A72        2.13680  -0.00002   0.00006  -0.00181  -0.00205   2.13475
   A73        2.00558   0.00003  -0.00010  -0.00278  -0.00333   2.00224
   A74        1.91941  -0.00002   0.00006  -0.00018  -0.00012   1.91929
   A75        2.97781  -0.00009  -0.00200  -0.00404  -0.00620   2.97161
   A76        3.10299  -0.00018  -0.01151   0.00340  -0.00810   3.09489
    D1       -1.35658   0.00000  -0.00078   0.00539   0.00461  -1.35197
    D2        0.87433   0.00003  -0.00070   0.00544   0.00475   0.87907
    D3        2.91143  -0.00001  -0.00127   0.00532   0.00405   2.91548
    D4        2.75462  -0.00002  -0.00183   0.00595   0.00412   2.75874
    D5       -1.29766   0.00001  -0.00175   0.00601   0.00426  -1.29340
    D6        0.73944  -0.00003  -0.00232   0.00589   0.00356   0.74300
    D7        0.69745  -0.00012  -0.00270   0.00520   0.00250   0.69995
    D8        2.92835  -0.00009  -0.00262   0.00526   0.00264   2.93099
    D9       -1.31773  -0.00012  -0.00319   0.00514   0.00195  -1.31578
   D10       -2.38493   0.00002  -0.00953   0.01368   0.00415  -2.38078
   D11        0.79646   0.00004  -0.00912   0.01442   0.00530   0.80175
   D12       -0.16921  -0.00013  -0.00912   0.01161   0.00249  -0.16672
   D13        3.01218  -0.00010  -0.00872   0.01235   0.00363   3.01581
   D14        1.80829   0.00003  -0.00826   0.01406   0.00580   1.81410
   D15       -1.29350   0.00005  -0.00786   0.01481   0.00695  -1.28656
   D16       -1.35073  -0.00013  -0.00689  -0.02407  -0.03099  -1.38172
   D17        0.67965  -0.00017  -0.00586  -0.02541  -0.03128   0.64838
   D18        2.78254  -0.00019  -0.00638  -0.02563  -0.03197   2.75057
   D19        2.68135   0.00008  -0.00733  -0.02205  -0.02941   2.65195
   D20       -1.57145   0.00005  -0.00630  -0.02338  -0.02969  -1.60115
   D21        0.53143   0.00002  -0.00682  -0.02360  -0.03038   0.50105
   D22        0.72585   0.00000  -0.00670  -0.02403  -0.03076   0.69509
   D23        2.75623  -0.00004  -0.00566  -0.02537  -0.03104   2.72518
   D24       -1.42407  -0.00006  -0.00618  -0.02559  -0.03173  -1.45581
   D25       -0.90236  -0.00011  -0.00076  -0.00066  -0.00141  -0.90377
   D26       -2.97911  -0.00010  -0.00074  -0.00019  -0.00094  -2.98005
   D27        1.21534  -0.00011  -0.00076  -0.00010  -0.00087   1.21448
   D28        3.13734   0.00009   0.00001   0.00017   0.00018   3.13752
   D29        1.06058   0.00010   0.00003   0.00063   0.00066   1.06124
   D30       -1.02814   0.00009   0.00001   0.00072   0.00073  -1.02741
   D31        1.08107  -0.00001  -0.00075   0.00038  -0.00037   1.08069
   D32       -0.99569   0.00000  -0.00074   0.00084   0.00010  -0.99559
   D33       -3.08442  -0.00001  -0.00076   0.00093   0.00017  -3.08424
   D34        0.92728  -0.00005  -0.00816   0.01097   0.00281   0.93009
   D35       -1.19710  -0.00001  -0.00709   0.01039   0.00330  -1.19380
   D36        3.00810  -0.00001  -0.00779   0.01061   0.00282   3.01093
   D37       -3.11246  -0.00003  -0.00795   0.01129   0.00333  -3.10913
   D38        1.04635   0.00001  -0.00688   0.01070   0.00382   1.05017
   D39       -1.03163   0.00001  -0.00758   0.01093   0.00335  -1.02829
   D40       -1.06730  -0.00001  -0.00709   0.01065   0.00356  -1.06374
   D41        3.09151   0.00003  -0.00602   0.01007   0.00404   3.09556
   D42        1.01353   0.00003  -0.00672   0.01029   0.00357   1.01710
   D43        3.09679  -0.00006  -0.00104  -0.00117  -0.00222   3.09457
   D44       -0.00509  -0.00003  -0.00064  -0.00047  -0.00111  -0.00620
   D45       -2.18830   0.00010   0.03276   0.02116   0.05391  -2.13438
   D46        1.29555   0.00015   0.03509   0.02806   0.06308   1.35863
   D47        1.95579  -0.00002   0.03287   0.01859   0.05157   2.00737
   D48       -0.84354   0.00003   0.03520   0.02549   0.06074  -0.78280
   D49       -0.05590   0.00008   0.03362   0.02119   0.05487  -0.00103
   D50       -2.85523   0.00012   0.03595   0.02809   0.06403  -2.79120
   D51       -1.97927   0.00016   0.03859   0.07607   0.11470  -1.86457
   D52        2.19286   0.00016   0.03573   0.08363   0.11957   2.31242
   D53        0.16332   0.00010   0.03298   0.08043   0.11343   0.27674
   D54        2.10148  -0.00003   0.03790   0.07177   0.10952   2.21100
   D55       -0.00958  -0.00003   0.03503   0.07933   0.11439   0.10481
   D56       -2.03912  -0.00009   0.03228   0.07613   0.10825  -1.93087
   D57        0.11331   0.00004   0.03543   0.07494   0.11028   0.22359
   D58       -1.99775   0.00005   0.03257   0.08250   0.11515  -1.88260
   D59        2.25589  -0.00002   0.02982   0.07930   0.10901   2.36490
   D60        0.17469  -0.00003   0.00296   0.05609   0.05902   0.23371
   D61       -1.95536   0.00000   0.00200   0.05960   0.06158  -1.89378
   D62        2.34657  -0.00002   0.00104   0.05772   0.05872   2.40529
   D63        2.97051  -0.00009  -0.00036   0.04947   0.04903   3.01955
   D64        0.84046  -0.00006  -0.00132   0.05298   0.05159   0.89205
   D65       -1.14079  -0.00008  -0.00228   0.05110   0.04873  -1.09206
   D66        2.99450  -0.00017  -0.01131  -0.04047  -0.05181   2.94269
   D67       -0.10849   0.00002   0.00020  -0.04387  -0.04370  -0.15219
   D68       -1.44139   0.00001  -0.01892  -0.03505  -0.05380  -1.49519
   D69       -1.04203   0.00002  -0.00021   0.01289   0.01268  -1.02935
   D70       -3.11309   0.00001  -0.00041   0.01358   0.01317  -3.09993
   D71        0.98312   0.00002  -0.00080   0.01448   0.01368   0.99680
   D72        3.11122   0.00003   0.00001   0.01244   0.01245   3.12366
   D73        1.04015   0.00002  -0.00019   0.01313   0.01294   1.05309
   D74       -1.14682   0.00004  -0.00058   0.01403   0.01345  -1.13338
   D75        1.04103  -0.00001  -0.00077   0.01215   0.01138   1.05241
   D76       -1.03004  -0.00003  -0.00097   0.01283   0.01187  -1.01817
   D77        3.06618  -0.00001  -0.00136   0.01374   0.01238   3.07856
   D78       -3.12901   0.00000  -0.00063   0.00716   0.00653  -3.12248
   D79        1.03784   0.00001  -0.00106   0.00718   0.00612   1.04397
   D80       -1.04953   0.00000  -0.00105   0.00707   0.00602  -1.04350
   D81       -1.05693   0.00001  -0.00074   0.00622   0.00549  -1.05144
   D82        3.10992   0.00001  -0.00116   0.00624   0.00508   3.11501
   D83        1.02255   0.00001  -0.00115   0.00614   0.00498   1.02754
   D84        1.15079  -0.00002  -0.00154   0.00858   0.00704   1.15784
   D85       -0.96554  -0.00002  -0.00196   0.00860   0.00664  -0.95890
   D86       -3.05291  -0.00002  -0.00195   0.00849   0.00654  -3.04637
   D87        3.14082   0.00004   0.01222   0.00792   0.02003  -3.12234
   D88        0.97841   0.00004   0.01161   0.00318   0.01492   0.99334
   D89       -1.03699   0.00001   0.01193   0.00295   0.01487  -1.02212
   D90        1.08759   0.00008   0.01306   0.00680   0.01974   1.10733
   D91       -1.07481   0.00008   0.01245   0.00205   0.01463  -1.06018
   D92       -3.09022   0.00004   0.01277   0.00182   0.01458  -3.07564
   D93       -1.11049   0.00003   0.01309   0.00651   0.01948  -1.09101
   D94        3.01029   0.00003   0.01248   0.00176   0.01437   3.02466
   D95        0.99488   0.00000   0.01280   0.00153   0.01432   1.00921
   D96       -3.10355   0.00003   0.00612   0.00138   0.00749  -3.09605
   D97        0.00659   0.00001   0.00251   0.00042   0.00294   0.00954
   D98       -2.41659   0.00004  -0.00596  -0.06692  -0.07292  -2.48951
   D99       -0.34145   0.00004  -0.00320  -0.07007  -0.07335  -0.41480
   D100       1.70519  -0.00002  -0.00524  -0.07159  -0.07678   1.62841
   D101      -0.20307   0.00003  -0.00501  -0.05858  -0.06361  -0.26668
   D102       1.87208   0.00003  -0.00225  -0.06173  -0.06405   1.80803
   D103      -2.36447  -0.00003  -0.00429  -0.06325  -0.06748  -2.43195
   D104       1.76003   0.00002  -0.00671  -0.06369  -0.07047   1.68956
   D105      -2.44801   0.00002  -0.00395  -0.06684  -0.07090  -2.51892
   D106      -0.40137  -0.00004  -0.00599  -0.06836  -0.07434  -0.47571
   D107      -0.81692  -0.00007   0.00292   0.02974   0.03266  -0.78425
   D108       2.35604  -0.00005   0.00651   0.03067   0.03714   2.39318
   D109      -3.04906  -0.00003   0.00233   0.02268   0.02495  -3.02411
   D110       0.12390  -0.00001   0.00593   0.02361   0.02943   0.15333
   D111       1.23312   0.00000   0.00383   0.02975   0.03361   1.26673
   D112      -1.87711   0.00002   0.00742   0.03068   0.03809  -1.83902
   D113      -3.08971   0.00002   0.00031   0.02363   0.02394  -3.06577
   D114       0.01808   0.00000  -0.00359   0.02266   0.01912   0.03720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000302     0.000450     YES
 RMS     Force            0.000071     0.000300     YES
 Maximum Displacement     0.308081     0.001800     NO 
 RMS     Displacement     0.087529     0.001200     NO 
 Predicted change in Energy=-2.122507D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 02:16:51 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.832858    0.178826   -0.058414
      2          6           0       -3.987467   -0.370601    0.805739
      3          6           0       -5.355908   -0.190734    0.157507
      4          1           0       -5.512612    0.838623   -0.151672
      5          1           0       -6.129171   -0.443394    0.876080
      6          1           0       -5.479922   -0.829701   -0.708229
      7          6           0       -3.760437   -1.812776    1.248682
      8          1           0       -2.802796   -1.953976    1.742369
      9          1           0       -3.810736   -2.497269    0.406713
     10          1           0       -4.529368   -2.104352    1.956087
     11          6           0       -2.408477   -0.688938   -1.225822
     12          8           0       -1.252640   -0.896861   -1.504482
     13          7           0       -1.629335    0.479252    0.737797
     14          1           0       -1.757520    1.364440    1.202839
     15          1           0       -1.511400   -0.210301    1.466822
     16         29           0        0.087401    0.506079   -0.335812
     17          1           0        4.464725   -1.833160   -0.373479
     18          1           0        4.136108   -0.075701    1.348994
     19          1           0        4.234496    1.174017    0.114808
     20          6           0        4.537350    0.160661    0.367720
     21          6           0        4.112216   -0.855800   -0.687487
     22          1           0        4.429670    0.429397   -2.415375
     23          6           0        4.727060   -0.548745   -2.047539
     24          1           0        4.442241   -1.290408   -2.787711
     25          8           0        2.514738   -2.441529    1.066839
     26          6           0        2.584960   -0.991853   -0.805400
     27          1           0        5.618799    0.166755    0.450067
     28          7           0        1.881297    0.222887   -1.249716
     29          6           0        1.922782   -1.453478    0.469709
     30          8           0        0.891324   -0.959896    0.881673
     31          1           0        2.022544   -2.712441    1.846754
     32          1           0        5.808985   -0.550450   -1.969723
     33         17           0       -0.268161    2.577981   -1.236683
     34          1           0       -3.972773    0.259275    1.692783
     35          1           0       -3.152930    1.114050   -0.509897
     36          8           0       -3.402107   -1.155301   -1.936283
     37          1           0       -3.064647   -1.659579   -2.680835
     38          1           0        2.371398   -1.778099   -1.524938
     39          1           0        2.423504    1.049466   -1.046431
     40          1           0        1.758557    0.214444   -2.249836
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543293   0.000000
     3  C    2.559097   1.524857   0.000000
     4  H    2.761361   2.169085   1.086151   0.000000
     5  H    3.482257   2.144095   1.085412   1.754989   0.000000
     6  H    2.906258   2.174924   1.083123   1.759013   1.755218
     7  C    2.556439   1.525651   2.523333   3.472899   2.761329
     8  H    2.791518   2.188104   3.484135   4.327714   3.754609
     9  H    2.886879   2.170984   2.787429   3.786338   3.132707
    10  H    3.485579   2.150081   2.753179   3.751069   2.546481
    11  C    1.515242   2.592642   3.293806   3.622555   4.280403
    12  O    2.396937   3.618474   4.483038   4.794723   5.445481
    13  N    1.474000   2.507519   3.830531   4.000018   4.595533
    14  H    2.037839   2.853194   4.057053   4.026400   4.741978
    15  H    2.055241   2.567808   4.061396   4.441787   4.661236
    16  Cu   2.951603   4.321603   5.509857   5.612900   6.404369
    17  H    7.576415   8.658474   9.971175  10.331257  10.757484
    18  H    7.114216   8.147058   9.567196   9.807436  10.282743
    19  H    7.139181   8.394278   9.687116   9.756517  10.516708
    20  C    7.382539   8.552578   9.901728  10.086185  10.695699
    21  C    7.049840   8.250455   9.528992   9.787517  10.368260
    22  H    7.639526   9.047860  10.137150  10.204940  11.094348
    23  C    7.851009   9.171473  10.327470  10.505712  11.243504
    24  H    7.907894   9.209718  10.290156  10.515730  11.220318
    25  O    6.060465   6.829024   8.236505   8.756855   8.873899
    26  C    5.592962   6.795477   8.039052   8.327585   8.891808
    27  H    8.466948   9.627856  10.984425  11.167893  11.771515
    28  N    4.862551   6.246560   7.384341   7.500315   8.314477
    29  C    5.055635   6.018021   7.394005   7.805442   8.125229
    30  O    4.006243   4.914838   6.335924   6.731483   7.039471
    31  H    5.963558   6.533617   7.978353   8.566350   8.517114
    32  H    8.880675  10.183614  11.371426  11.550471  12.273125
    33  Cl   3.704312   5.167094   5.957744   5.630886   6.924153
    34  H    2.091069   1.088028   2.114863   2.471592   2.410559
    35  H    1.086704   2.152101   2.645940   2.402558   3.633809
    36  O    2.372832   2.911544   3.021867   3.408049   3.981591
    37  H    3.211005   3.830047   3.932374   4.316273   4.849954
    38  H    5.750177   6.917245   8.066077   8.419663   8.933420
    39  H    5.418813   6.822585   7.969116   7.989179   8.892295
    40  H    5.087701   6.534188   7.521641   7.593537   8.510015
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784343   0.000000
     8  H    3.799531   1.086620   0.000000
     9  H    2.609610   1.086265   1.759286   0.000000
    10  H    3.102719   1.084755   1.746236   1.752534   0.000000
    11  C    3.117931   3.035454   3.250534   2.810972   4.077515
    12  O    4.302144   3.835083   3.750003   3.571810   4.916353
    13  N    4.316407   3.171119   2.882148   3.705105   4.070557
    14  H    4.724691   3.756126   3.520736   4.445482   4.503670
    15  H    4.567677   2.770142   2.187244   3.411891   3.596518
    16  Cu   5.737429   4.763777   4.327118   4.976637   5.777691
    17  H   10.000749   8.383622   7.570222   8.338644   9.294844
    18  H    9.862491   8.085971   7.199378   8.360874   8.920452
    19  H    9.952999   8.609620   7.871262   8.848124   9.536421
    20  C   10.123449   8.574603   7.761384   8.761087   9.479376
    21  C    9.592196   8.163530   7.411314   8.164855   9.122738
    22  H   10.134085   9.248271   8.676166   9.188789  10.285618
    23  C   10.298309   9.192413   8.546157   9.094727  10.204430
    24  H   10.148193   9.156925   8.570444   8.931544  10.181154
    25  O    8.346463   6.309217   5.382398   6.360070   7.108015
    26  C    8.067097   6.719913   6.036946   6.681348   7.712142
    27  H   11.203401   9.619065   8.780137   9.798726  10.507680
    28  N    7.455782   6.497313   5.969257   6.522441   7.535903
    29  C    7.521746   5.747597   4.919476   5.828095   6.653059
    30  O    6.567915   4.743520   3.921162   4.969755   5.643407
    31  H    8.146143   5.883023   4.885701   6.012252   6.580979
    32  H   11.362604  10.174745   9.482208  10.098345  11.167280
    33  Cl   6.249321   6.136104   5.986465   6.403807   7.090550
    34  H    3.036811   2.129720   2.503954   3.046106   2.442510
    35  H    3.038485   3.468137   3.822052   3.783452   4.281795
    36  O    2.435456   3.271800   3.811763   2.730840   4.161966
    37  H    3.226984   3.993582   4.440718   3.285015   4.883060
    38  H    7.950453   6.730050   6.121970   6.516691   7.735926
    39  H    8.130793   7.190348   6.641707   7.318244   8.203908
    40  H    7.474114   6.841678   6.437833   6.740005   7.912308
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206997   0.000000
    13  N    2.414028   2.657706   0.000000
    14  H    3.246306   3.563422   1.008094   0.000000
    15  H    2.878225   3.060551   1.010381   1.615572   0.000000
    16  Cu   2.906818   2.264893   2.024978   2.551072   2.513733
    17  H    7.019731   5.902887   6.612091   7.171176   6.460220
    18  H    7.059556   6.152661   5.824248   6.068791   5.650340
    19  H    7.028298   6.084348   5.937619   6.092974   6.062969
    20  C    7.176747   6.176364   6.185989   6.463118   6.158978
    21  C    6.545004   5.426863   6.064586   6.554129   6.056630
    22  H    7.030359   5.905703   6.830558   7.228216   7.125797
    23  C    7.184063   6.014391   7.015599   7.501668   7.168240
    24  H    7.052205   5.850916   7.240507   7.836437   7.396859
    25  O    5.706654   4.815685   5.080607   5.723293   4.620405
    26  C    5.020251   3.901911   4.722911   5.333130   4.749103
    27  H    8.244876   7.222757   7.260571   7.510740   7.212191
    28  N    4.385676   3.337709   4.042334   4.534221   4.367793
    29  C    4.713719   3.780285   4.052758   4.692842   3.785938
    30  O    3.924747   3.208472   2.906126   3.538652   2.584061
    31  H    5.759273   5.025330   4.975230   5.596827   4.346701
    32  H    8.252226   7.085407   7.982452   8.425197   8.094045
    33  Cl   3.905615   3.621525   3.186852   3.105179   4.077879
    34  H    3.444472   4.354111   2.540097   2.523644   2.515933
    35  H    2.077866   2.940080   2.069070   2.223359   2.890665
    36  O    1.307498   2.207590   3.600721   4.348316   4.006111
    37  H    1.868091   2.291051   4.280393   5.092759   4.660048
    38  H    4.911511   3.729698   5.120690   5.862106   5.146333
    39  H    5.138313   4.184738   4.464763   4.758086   4.836002
    40  H    4.385074   3.295127   4.524808   5.060263   4.968559
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.963307   0.000000
    18  H    4.423694   2.482653   0.000000
    19  H    4.224641   3.055249   1.759173   0.000000
    20  C    4.518441   2.128374   1.086168   1.087463   0.000000
    21  C    4.263510   1.085402   2.180913   2.186043   1.525580
    22  H    4.815159   3.047906   3.809433   2.644689   2.798113
    23  C    5.056589   2.126269   3.479861   2.808250   2.524425
    24  H    5.310725   2.474591   4.322217   3.813287   3.474391
    25  O    4.067896   2.499415   2.881943   4.115349   3.369142
    26  C    2.949934   2.104250   2.808347   2.873803   2.552709
    27  H    5.597242   2.451485   1.750779   1.744498   1.084598
    28  N    2.033096   3.416024   3.453494   2.881687   3.110400
    29  C    2.803096   2.704921   2.751405   3.517628   3.074380
    30  O    2.068246   3.886797   3.395411   4.039612   3.848805
    31  H    4.343643   3.415672   3.415745   4.795510   4.094692
    32  H    6.043379   2.449566   3.746703   3.130186   2.754337
    33  Cl   2.287088   6.527135   5.755462   4.906278   5.613420
    34  H    4.545451   8.935272   8.123076   8.407498   8.613229
    35  H    3.301467   8.169047   7.615843   7.414035   7.798690
    36  O    4.183104   8.049155   8.293568   8.243204   8.371091
    37  H    4.486047   7.876894   8.402326   8.313987   8.390311
    38  H    3.442111   2.389750   3.777810   3.856797   3.468759
    39  H    2.501524   3.595689   3.152312   2.154920   2.694094
    40  H    2.557597   3.877724   4.323021   3.555642   3.817877
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.176719   0.000000
    23  C    1.523830   1.086511   0.000000
    24  H    2.169963   1.759693   1.085836   0.000000
    25  O    2.853792   4.902549   4.263373   4.460706   0.000000
    26  C    1.537831   2.831064   2.515521   2.732798   2.368917
    27  H    2.146961   3.113482   2.746848   3.740430   4.101067
    28  N    2.540997   2.809913   3.054555   3.348720   3.587029
    29  C    2.547537   4.260683   3.875443   4.121292   1.297389
    30  O    3.584305   5.031953   4.843779   5.116896   2.205673
    31  H    3.773092   5.816454   5.211670   5.418060   0.961205
    32  H    2.148579   1.749633   1.084721   1.756311   4.863018
    33  Cl   5.592868   5.298618   5.948625   6.289516   6.184352
    34  H    8.501537   9.354515   9.504210   9.658613   7.055065
    35  H    7.529555   7.848275   8.198993   8.285921   6.873914
    36  O    7.623270   8.004844   8.152524   7.891577   6.758859
    37  H    7.491787   7.784541   7.895931   7.516721   6.766538
    38  H    2.140655   3.146807   2.708056   2.474031   2.679177
    39  H    2.571114   2.506631   2.977057   3.547163   4.081822
    40  H    3.020938   2.684856   3.071708   3.123467   4.315824
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481774   0.000000
    28  N    1.472464   4.106256   0.000000
    29  C    1.509132   4.035603   2.401737   0.000000
    30  O    2.390740   4.879001   2.630939   1.215419   0.000000
    31  H    3.211020   4.813892   4.268983   1.868473   2.298359
    32  H    3.456128   2.530995   4.067332   4.676415   5.699254
    33  Cl   4.590209   6.581447   3.188544   4.895372   4.283504
    34  H    7.128120   9.672185   6.552081   6.259952   5.079736
    35  H    6.119275   8.874804   5.165748   5.771887   4.753284
    36  O    6.095128   9.424397   5.503193   5.850825   5.139320
    37  H    5.990090   9.409585   5.482166   5.902784   5.369425
    38  H    1.086980   4.269510   2.078434   2.070085   2.941403
    39  H    2.061831   3.637114   1.009230   2.968860   3.178473
    40  H    2.055357   4.710968   1.007660   3.194505   3.455071
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.794552   0.000000
    33  Cl   6.537849   6.874309   0.000000
    34  H    6.693178  10.476277   5.261399   0.000000
    35  H    6.854296   9.231336   3.315600   2.500916   0.000000
    36  O    6.794328   9.230990   4.924272   3.936598   2.691955
    37  H    6.891088   8.970908   5.278525   4.861608   3.523320
    38  H    3.516105   3.677221   5.101549   7.399536   6.317677
    39  H    4.762691   3.856641   3.101228   7.002860   5.602558
    40  H    5.041666   4.131524   3.274198   6.956609   5.287664
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960486   0.000000
    38  H    5.821551   5.558843   0.000000
    39  H    6.292105   6.334825   2.868241   0.000000
    40  H    5.348549   5.192401   2.207098   1.608602   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.50D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.776618    0.225145   -0.237523
      2          6           0        3.979033   -0.653409   -0.642607
      3          6           0        5.302308   -0.153016   -0.073626
      4          1           0        5.453811    0.899119   -0.296750
      5          1           0        6.119059   -0.709077   -0.522884
      6          1           0        5.356190   -0.285345    1.000032
      7          6           0        3.759982   -2.132413   -0.339006
      8          1           0        2.836460   -2.515520   -0.764539
      9          1           0        3.741240   -2.317519    0.731207
     10          1           0        4.571020   -2.717061   -0.759836
     11          6           0        2.259047    0.029690    1.173107
     12          8           0        1.083591   -0.038424    1.438633
     13          7           0        1.635722    0.074790   -1.158623
     14          1           0        1.809767    0.622553   -1.986824
     15          1           0        1.557231   -0.885107   -1.464084
     16         29           0       -0.150197    0.588586   -0.354233
     17          1           0       -4.556606   -1.520166    0.523917
     18          1           0       -4.082112   -0.821382   -1.810633
     19          1           0       -4.245212    0.869635   -1.353961
     20          6           0       -4.546117   -0.143944   -1.099621
     21          6           0       -4.210952   -0.507183    0.343679
     22          1           0       -4.625989    1.451531    1.197663
     23          6           0       -4.912968    0.412669    1.335194
     24          1           0       -4.691684    0.132600    2.360686
     25          8           0       -2.522082   -2.715799   -0.299644
     26          6           0       -2.697809   -0.538230    0.616369
     27          1           0       -5.619096   -0.200136   -1.247640
     28          7           0       -2.007051    0.752401    0.457394
     29          6           0       -1.956899   -1.550534   -0.222542
     30          8           0       -0.891762   -1.300728   -0.751998
     31          1           0       -1.981767   -3.323273   -0.812431
     32          1           0       -5.986858    0.351876    1.194894
     33         17           0        0.175621    2.843132   -0.558282
     34          1           0        4.035520   -0.537262   -1.722943
     35          1           0        3.079778    1.267850   -0.279783
     36          8           0        3.193823   -0.010734    2.086404
     37          1           0        2.797883   -0.093810    2.957531
     38          1           0       -2.546897   -0.868676    1.640848
     39          1           0       -2.520680    1.363632   -0.159962
     40          1           0       -1.953600    1.235778    1.339929
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5866831      0.1833227      0.1632422
 Leave Link  202 at Wed Aug  4 02:16:51 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.3217958434 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2757
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.10D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    372.697 Ang**2
 GePol: Cavity volume                                =    401.633 Ang**3
 Leave Link  301 at Wed Aug  4 02:16:51 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.23D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 02:16:52 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 02:16:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999899   -0.014136    0.000376   -0.001269 Ang=  -1.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76207532533    
 Leave Link  401 at Wed Aug  4 02:16:58 2021, MaxMem=  4294967296 cpu:        85.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22803147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   1023.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   2204   1321.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for    170.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.39D-09 for   2484   2460.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.47D-14 for    170.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.56D-15 for   1716    143.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    685.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.35D-15 for   2718   2649.
 E= -2905.08988095586    
 DIIS: error= 3.01D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08988095586     IErMin= 1 ErrMin= 3.01D-03
 ErrMax= 3.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-02 BMatP= 5.46D-02
 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.466 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.95D-03 MaxDP=2.73D-01              OVMax= 1.78D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.95D-03    CP:  9.96D-01
 E= -2905.10900547949     Delta-E=       -0.019124523632 Rises=F Damp=F
 DIIS: error= 4.11D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10900547949     IErMin= 2 ErrMin= 4.11D-04
 ErrMax= 4.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 5.46D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03
 Coeff-Com: -0.113D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=2.59D-02 DE=-1.91D-02 OVMax= 4.43D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.52D-04    CP:  9.95D-01  1.06D+00
 E= -2905.10960797585     Delta-E=       -0.000602496361 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10960797585     IErMin= 3 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.29D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com: -0.471D-01 0.364D+00 0.683D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.470D-01 0.363D+00 0.684D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.90D-05 MaxDP=9.72D-03 DE=-6.02D-04 OVMax= 1.17D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  9.95D-01  1.06D+00  9.67D-01
 E= -2905.10965563607     Delta-E=       -0.000047660215 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10965563607     IErMin= 4 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 2.73D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.652D-03-0.409D-01 0.315D+00 0.727D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.651D-03-0.409D-01 0.314D+00 0.727D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=3.07D-03 DE=-4.77D-05 OVMax= 9.17D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  9.96D-01  1.06D+00  1.05D+00  9.29D-01
 E= -2905.10966919014     Delta-E=       -0.000013554070 Rises=F Damp=F
 DIIS: error= 9.06D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10966919014     IErMin= 5 ErrMin= 9.06D-05
 ErrMax= 9.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 6.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-02-0.454D-01 0.141D+00 0.420D+00 0.482D+00
 Coeff:      0.234D-02-0.454D-01 0.141D+00 0.420D+00 0.482D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.80D-06 MaxDP=2.39D-03 DE=-1.36D-05 OVMax= 5.26D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.27D-06    CP:  9.95D-01  1.06D+00  1.05D+00  9.12D-01  8.73D-01
 E= -2905.10967176133     Delta-E=       -0.000002571195 Rises=F Damp=F
 DIIS: error= 8.14D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10967176133     IErMin= 6 ErrMin= 8.14D-05
 ErrMax= 8.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.27D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.755D-02-0.260D-01-0.236D-01 0.166D+00 0.890D+00
 Coeff:      0.103D-02-0.755D-02-0.260D-01-0.236D-01 0.166D+00 0.890D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.62D-06 MaxDP=1.13D-03 DE=-2.57D-06 OVMax= 8.81D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.86D-06    CP:  9.95D-01  1.06D+00  1.06D+00  9.53D-01  9.43D-01
                    CP:  1.16D+00
 E= -2905.10967459076     Delta-E=       -0.000002829428 Rises=F Damp=F
 DIIS: error= 7.33D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10967459076     IErMin= 7 ErrMin= 7.33D-05
 ErrMax= 7.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.892D-03 0.178D-01-0.545D-01-0.162D+00-0.177D+00 0.139D-02
 Coeff-Com:  0.138D+01
 Coeff:     -0.892D-03 0.178D-01-0.545D-01-0.162D+00-0.177D+00 0.139D-02
 Coeff:      0.138D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.50D-06 MaxDP=1.06D-03 DE=-2.83D-06 OVMax= 1.39D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  9.95D-01  1.06D+00  1.06D+00  9.74D-01  1.04D+00
                    CP:  1.55D+00  1.94D+00
 E= -2905.10967824142     Delta-E=       -0.000003650658 Rises=F Damp=F
 DIIS: error= 5.99D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10967824142     IErMin= 8 ErrMin= 5.99D-05
 ErrMax= 5.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-02 0.162D-01-0.752D-03-0.510D-01-0.245D+00-0.847D+00
 Coeff-Com:  0.604D+00 0.152D+01
 Coeff:     -0.143D-02 0.162D-01-0.752D-03-0.510D-01-0.245D+00-0.847D+00
 Coeff:      0.604D+00 0.152D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.74D-03 DE=-3.65D-06 OVMax= 2.28D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.51D-06    CP:  9.95D-01  1.06D+00  1.06D+00  9.76D-01  1.11D+00
                    CP:  2.17D+00  3.00D+00  2.46D+00
 E= -2905.10968261035     Delta-E=       -0.000004368930 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10968261035     IErMin= 9 ErrMin= 3.59D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-04-0.701D-02 0.439D-01 0.110D+00 0.218D-01-0.413D+00
 Coeff-Com: -0.915D+00 0.801D+00 0.136D+01
 Coeff:      0.298D-04-0.701D-02 0.439D-01 0.110D+00 0.218D-01-0.413D+00
 Coeff:     -0.915D+00 0.801D+00 0.136D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=2.19D-03 DE=-4.37D-06 OVMax= 2.50D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.78D-06    CP:  9.95D-01  1.06D+00  1.07D+00  9.79D-01  1.12D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2905.10968509866     Delta-E=       -0.000002488309 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10968509866     IErMin=10 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 4.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-03-0.915D-02 0.224D-01 0.715D-01 0.938D-01 0.636D-01
 Coeff-Com: -0.660D+00-0.950D-01 0.688D+00 0.824D+00
 Coeff:      0.492D-03-0.915D-02 0.224D-01 0.715D-01 0.938D-01 0.636D-01
 Coeff:     -0.660D+00-0.950D-01 0.688D+00 0.824D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.48D-06 MaxDP=6.78D-04 DE=-2.49D-06 OVMax= 9.09D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.95D-01  1.06D+00  1.07D+00  9.77D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.40D+00
 E= -2905.10968540234     Delta-E=       -0.000000303682 Rises=F Damp=F
 DIIS: error= 6.92D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10968540234     IErMin=11 ErrMin= 6.92D-06
 ErrMax= 6.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.122D-02-0.929D-03 0.128D-02 0.201D-01 0.731D-01
 Coeff-Com: -0.238D-01-0.138D+00-0.366D-01 0.201D+00 0.905D+00
 Coeff:      0.117D-03-0.122D-02-0.929D-03 0.128D-02 0.201D-01 0.731D-01
 Coeff:     -0.238D-01-0.138D+00-0.366D-01 0.201D+00 0.905D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.72D-07 MaxDP=1.84D-04 DE=-3.04D-07 OVMax= 1.75D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.76D-07    CP:  9.95D-01  1.06D+00  1.07D+00  9.79D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.47D+00
                    CP:  1.11D+00
 E= -2905.10968542883     Delta-E=       -0.000000026486 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10968542883     IErMin=12 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-09 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-04 0.153D-02-0.496D-02-0.139D-01-0.158D-01 0.125D-01
 Coeff-Com:  0.129D+00-0.219D-01-0.159D+00-0.105D+00 0.299D+00 0.879D+00
 Coeff:     -0.656D-04 0.153D-02-0.496D-02-0.139D-01-0.158D-01 0.125D-01
 Coeff:      0.129D+00-0.219D-01-0.159D+00-0.105D+00 0.299D+00 0.879D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=7.11D-05 DE=-2.65D-08 OVMax= 6.85D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  9.95D-01  1.06D+00  1.07D+00  9.79D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.48D+00
                    CP:  1.16D+00  1.44D+00
 E= -2905.10968544175     Delta-E=       -0.000000012926 Rises=F Damp=F
 DIIS: error= 5.26D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10968544175     IErMin=13 ErrMin= 5.26D-06
 ErrMax= 5.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 8.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-04 0.335D-03 0.915D-03 0.146D-02-0.794D-02-0.307D-01
 Coeff-Com: -0.687D-02 0.629D-01 0.318D-01-0.709D-01-0.399D+00-0.103D+00
 Coeff-Com:  0.152D+01
 Coeff:     -0.411D-04 0.335D-03 0.915D-03 0.146D-02-0.794D-02-0.307D-01
 Coeff:     -0.687D-02 0.629D-01 0.318D-01-0.709D-01-0.399D+00-0.103D+00
 Coeff:      0.152D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=7.81D-05 DE=-1.29D-08 OVMax= 8.16D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  9.95D-01  1.06D+00  1.07D+00  9.78D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00  1.49D+00
                    CP:  1.20D+00  1.85D+00  2.06D+00
 E= -2905.10968545722     Delta-E=       -0.000000015466 Rises=F Damp=F
 DIIS: error= 4.10D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10968545722     IErMin=14 ErrMin= 4.10D-06
 ErrMax= 4.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 5.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.772D-04-0.184D-02 0.600D-02 0.162D-01 0.224D-01-0.215D-01
 Coeff-Com: -0.152D+00 0.268D-01 0.194D+00 0.124D+00-0.390D+00-0.108D+01
 Coeff-Com:  0.437D-01 0.221D+01
 Coeff:      0.772D-04-0.184D-02 0.600D-02 0.162D-01 0.224D-01-0.215D-01
 Coeff:     -0.152D+00 0.268D-01 0.194D+00 0.124D+00-0.390D+00-0.108D+01
 Coeff:      0.437D-01 0.221D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.25D-07 MaxDP=1.52D-04 DE=-1.55D-08 OVMax= 1.63D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  9.95D-01  1.06D+00  1.07D+00  9.76D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.49D+00
                    CP:  1.22D+00  2.55D+00  3.00D+00  2.90D+00
 E= -2905.10968547773     Delta-E=       -0.000000020514 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10968547773     IErMin=15 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-10 BMatP= 3.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-04-0.740D-03 0.157D-02 0.457D-02 0.112D-01 0.669D-02
 Coeff-Com: -0.472D-01-0.181D-01 0.496D-01 0.699D-01 0.329D-01-0.300D+00
 Coeff-Com: -0.650D+00 0.709D+00 0.113D+01
 Coeff:      0.429D-04-0.740D-03 0.157D-02 0.457D-02 0.112D-01 0.669D-02
 Coeff:     -0.472D-01-0.181D-01 0.496D-01 0.699D-01 0.329D-01-0.300D+00
 Coeff:     -0.650D+00 0.709D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.86D-07 MaxDP=3.98D-05 DE=-2.05D-08 OVMax= 8.95D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  9.95D-01  1.06D+00  1.07D+00  9.74D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.49D+00
                    CP:  1.24D+00  2.79D+00  3.00D+00  3.00D+00  1.55D+00
 E= -2905.10968548238     Delta-E=       -0.000000004644 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10968548238     IErMin=16 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 9.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-05 0.241D-03-0.112D-02-0.289D-02-0.196D-02 0.944D-02
 Coeff-Com:  0.239D-01-0.150D-01-0.352D-01-0.695D-02 0.120D+00 0.187D+00
 Coeff-Com: -0.266D+00-0.361D+00 0.484D+00 0.866D+00
 Coeff:     -0.565D-05 0.241D-03-0.112D-02-0.289D-02-0.196D-02 0.944D-02
 Coeff:      0.239D-01-0.150D-01-0.352D-01-0.695D-02 0.120D+00 0.187D+00
 Coeff:     -0.266D+00-0.361D+00 0.484D+00 0.866D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=2.11D-05 DE=-4.64D-09 OVMax= 2.96D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.13D-08    CP:  9.95D-01  1.06D+00  1.07D+00  9.73D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.49D+00
                    CP:  1.24D+00  2.86D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.28D+00
 E= -2905.10968548277     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10968548277     IErMin=17 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 2.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.906D-05 0.229D-03-0.793D-03-0.213D-02-0.241D-02 0.351D-02
 Coeff-Com:  0.189D-01-0.504D-02-0.246D-01-0.137D-01 0.558D-01 0.140D+00
 Coeff-Com: -0.312D-01-0.292D+00 0.616D-01 0.431D+00 0.661D+00
 Coeff:     -0.906D-05 0.229D-03-0.793D-03-0.213D-02-0.241D-02 0.351D-02
 Coeff:      0.189D-01-0.504D-02-0.246D-01-0.137D-01 0.558D-01 0.140D+00
 Coeff:     -0.312D-01-0.292D+00 0.616D-01 0.431D+00 0.661D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.87D-08 MaxDP=4.77D-06 DE=-3.95D-10 OVMax= 5.15D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  9.95D-01  1.06D+00  1.07D+00  9.73D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.49D+00
                    CP:  1.24D+00  2.86D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.33D+00  1.14D+00
 E= -2905.10968548287     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 8.34D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10968548287     IErMin=18 ErrMin= 8.34D-08
 ErrMax= 8.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-12 BMatP= 6.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-06 0.520D-06 0.556D-04 0.934D-04 0.135D-03-0.161D-02
 Coeff-Com: -0.498D-03 0.180D-02 0.202D-02-0.165D-02-0.123D-01-0.615D-02
 Coeff-Com:  0.518D-01 0.858D-02-0.966D-01-0.971D-01 0.134D+00 0.102D+01
 Coeff:     -0.807D-06 0.520D-06 0.556D-04 0.934D-04 0.135D-03-0.161D-02
 Coeff:     -0.498D-03 0.180D-02 0.202D-02-0.165D-02-0.123D-01-0.615D-02
 Coeff:      0.518D-01 0.858D-02-0.966D-01-0.971D-01 0.134D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=6.47D-06 DE=-9.82D-11 OVMax= 2.06D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.95D-01  1.06D+00  1.07D+00  9.73D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.49D+00
                    CP:  1.23D+00  2.85D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.36D+00  1.18D+00  1.51D+00
 E= -2905.10968548280     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 6.20D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10968548287     IErMin=19 ErrMin= 6.20D-08
 ErrMax= 6.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 9.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-06-0.275D-04 0.105D-03 0.263D-03 0.340D-03-0.642D-03
 Coeff-Com: -0.231D-02 0.842D-03 0.317D-02 0.140D-02-0.879D-02-0.178D-01
 Coeff-Com:  0.779D-02 0.381D-01-0.112D-01-0.661D-01-0.959D-01 0.202D-01
 Coeff-Com:  0.113D+01
 Coeff:      0.976D-06-0.275D-04 0.105D-03 0.263D-03 0.340D-03-0.642D-03
 Coeff:     -0.231D-02 0.842D-03 0.317D-02 0.140D-02-0.879D-02-0.178D-01
 Coeff:      0.779D-02 0.381D-01-0.112D-01-0.661D-01-0.959D-01 0.202D-01
 Coeff:      0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=2.33D-06 DE= 6.91D-11 OVMax= 1.14D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.17D-09    CP:  9.95D-01  1.06D+00  1.07D+00  9.73D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.49D+00
                    CP:  1.23D+00  2.85D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.37D+00  1.20D+00  1.75D+00  1.37D+00
 E= -2905.10968548287     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 4.98D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10968548287     IErMin=20 ErrMin= 4.98D-08
 ErrMax= 4.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-06-0.478D-05 0.526D-05 0.237D-04 0.109D-04 0.296D-03
 Coeff-Com: -0.276D-03-0.247D-03-0.158D-04 0.631D-03 0.142D-02-0.121D-02
 Coeff-Com: -0.125D-01 0.416D-02 0.242D-01 0.161D-01-0.489D-01-0.271D+00
 Coeff-Com:  0.180D+00 0.111D+01
 Coeff:      0.365D-06-0.478D-05 0.526D-05 0.237D-04 0.109D-04 0.296D-03
 Coeff:     -0.276D-03-0.247D-03-0.158D-04 0.631D-03 0.142D-02-0.121D-02
 Coeff:     -0.125D-01 0.416D-02 0.242D-01 0.161D-01-0.489D-01-0.271D+00
 Coeff:      0.180D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.11D-09 MaxDP=9.14D-07 DE=-6.46D-11 OVMax= 7.80D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10968548     A.U. after   20 cycles
            NFock= 20  Conv=0.71D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900718065089D+03 PE=-1.118696094641D+04 EE= 3.224811399995D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 02:26:50 2021, MaxMem=  4294967296 cpu:      9419.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13395608D+03


 **** Warning!!: The largest beta MO coefficient is  0.13216771D+03

 Leave Link  801 at Wed Aug  4 02:26:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 02:26:51 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 02:26:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 02:41:40 2021, MaxMem=  4294967296 cpu:     14071.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 4.62D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.19D-01 1.66D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-03 7.71D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.85D-05 7.12D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.88D-07 4.35D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.19D-09 3.98D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.41D-11 4.31D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.43D-13 4.46D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.18D-14 5.79D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.23D-16 1.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 04:10:52 2021, MaxMem=  4294967296 cpu:     85591.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Aug  4 04:11:11 2021, MaxMem=  4294967296 cpu:       295.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 04:11:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 04:21:10 2021, MaxMem=  4294967296 cpu:      9588.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.35473423D-01-3.41132896D+00 2.24010683D-01
 Polarizability= 2.39794018D+02 2.64753537D+00 2.13893984D+02
                -6.76151136D+00 7.97028450D-01 1.96019865D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008455   -0.000020837   -0.000061731
      2        6           0.000000370   -0.000003090   -0.000007905
      3        6          -0.000009505   -0.000004813    0.000012984
      4        1           0.000022726    0.000008007   -0.000007984
      5        1          -0.000002306    0.000011225   -0.000005039
      6        1          -0.000006181    0.000002070   -0.000008692
      7        6          -0.000051081    0.000014946   -0.000011275
      8        1           0.000054805   -0.000004506    0.000033651
      9        1           0.000010170    0.000012337    0.000007443
     10        1          -0.000004992    0.000007946   -0.000002779
     11        6           0.000014136    0.000063800   -0.000027529
     12        8           0.000110299   -0.000038104    0.000081613
     13        7           0.000086759   -0.000025952    0.000047868
     14        1           0.000010755    0.000008639    0.000066981
     15        1          -0.000117607   -0.000055796   -0.000094578
     16       29          -0.000042004   -0.000032986    0.000007058
     17        1          -0.000017618   -0.000041187    0.000008631
     18        1          -0.000007914    0.000020543   -0.000060427
     19        1          -0.000034901   -0.000124243   -0.000131288
     20        6          -0.000123983    0.000202679    0.000114242
     21        6          -0.000010747    0.000080537    0.000081137
     22        1           0.000057905    0.000015224   -0.000070194
     23        6           0.000112940   -0.000022901    0.000020690
     24        1          -0.000038979   -0.000016906   -0.000024182
     25        8          -0.000035014    0.000024142   -0.000012921
     26        6           0.000020638    0.000051137    0.000029207
     27        1          -0.000010832   -0.000009959   -0.000004070
     28        7           0.000108253    0.000060183   -0.000112375
     29        6          -0.000050402   -0.000106396    0.000028279
     30        8           0.000079708   -0.000100500   -0.000023853
     31        1           0.000020262    0.000018793    0.000026105
     32        1           0.000013758   -0.000014793    0.000003111
     33       17           0.000029396    0.000014456   -0.000055131
     34        1           0.000000101    0.000018960    0.000014174
     35        1          -0.000027538   -0.000002637    0.000013092
     36        8           0.000004729    0.000047076   -0.000019833
     37        1          -0.000018046    0.000003343   -0.000000093
     38        1           0.000042296   -0.000055196   -0.000011277
     39        1          -0.000043126    0.000131983    0.000181304
     40        1          -0.000138775   -0.000137226   -0.000024416
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000202679 RMS     0.000057863
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 04:21:10 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000279961 RMS     0.000066792
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66792D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.46D-05 DEPred=-2.12D-05 R= 1.63D+00
 TightC=F SS=  1.41D+00  RLast= 4.76D-01 DXNew= 5.0454D+00 1.4281D+00
 Trust test= 1.63D+00 RLast= 4.76D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00074   0.00113   0.00192   0.00221   0.00226
     Eigenvalues ---    0.00242   0.00291   0.00311   0.00378   0.00659
     Eigenvalues ---    0.00759   0.00984   0.01225   0.01866   0.01955
     Eigenvalues ---    0.01997   0.02133   0.02898   0.02960   0.03413
     Eigenvalues ---    0.03485   0.03753   0.03810   0.03954   0.04116
     Eigenvalues ---    0.04355   0.04517   0.04546   0.04579   0.04634
     Eigenvalues ---    0.04657   0.04682   0.04766   0.04774   0.04836
     Eigenvalues ---    0.04864   0.04878   0.04925   0.04993   0.05002
     Eigenvalues ---    0.05144   0.05171   0.05618   0.05706   0.05938
     Eigenvalues ---    0.06251   0.07335   0.07952   0.08449   0.09389
     Eigenvalues ---    0.10193   0.12565   0.12632   0.12860   0.12984
     Eigenvalues ---    0.13343   0.13649   0.13715   0.14007   0.14366
     Eigenvalues ---    0.15100   0.15304   0.15577   0.15661   0.15977
     Eigenvalues ---    0.16259   0.16977   0.17418   0.18699   0.19176
     Eigenvalues ---    0.19481   0.19544   0.20481   0.21369   0.24867
     Eigenvalues ---    0.25401   0.25464   0.27199   0.28201   0.30525
     Eigenvalues ---    0.30572   0.31183   0.31655   0.31906   0.33780
     Eigenvalues ---    0.34299   0.34876   0.34884   0.35019   0.35057
     Eigenvalues ---    0.35187   0.35231   0.35287   0.35376   0.35454
     Eigenvalues ---    0.35570   0.35686   0.35797   0.36144   0.36150
     Eigenvalues ---    0.36248   0.36269   0.38205   0.46835   0.47155
     Eigenvalues ---    0.47633   0.47936   0.48292   0.50206   0.54991
     Eigenvalues ---    0.55107   0.71737   0.81452   0.88748
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8
 RFO step:  Lambda=-4.91701667D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.46D-05 SmlDif=  1.00D-05
 RMS Error=  0.5320773751D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.60310    0.39690
 Iteration  1 RMS(Cart)=  0.04361678 RMS(Int)=  0.00048984
 Iteration  2 RMS(Cart)=  0.00099101 RMS(Int)=  0.00001038
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00001038
 ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91640  -0.00001  -0.00012   0.00011  -0.00001   2.91639
    R2        2.86339  -0.00005  -0.00002  -0.00036  -0.00038   2.86301
    R3        2.78546  -0.00013  -0.00029   0.00026  -0.00002   2.78543
    R4        2.05357   0.00000   0.00000  -0.00022  -0.00022   2.05336
    R5        2.88156  -0.00001   0.00006  -0.00011  -0.00005   2.88151
    R6        2.88306  -0.00001  -0.00002   0.00005   0.00003   2.88310
    R7        2.05608   0.00003   0.00001  -0.00002  -0.00001   2.05606
    R8        2.05253   0.00001  -0.00001   0.00002   0.00001   2.05254
    R9        2.05113   0.00000   0.00000  -0.00003  -0.00002   2.05111
   R10        2.04681   0.00000   0.00004  -0.00001   0.00004   2.04684
   R11        2.05341   0.00007   0.00006   0.00011   0.00017   2.05358
   R12        2.05274  -0.00001  -0.00006   0.00011   0.00005   2.05279
   R13        2.04989   0.00000   0.00003  -0.00003   0.00000   2.04989
   R14        2.28089   0.00009  -0.00007   0.00016   0.00009   2.28098
   R15        2.47081   0.00000   0.00017  -0.00018  -0.00001   2.47080
   R16        1.90502   0.00004   0.00006   0.00003   0.00010   1.90512
   R17        1.90934  -0.00004  -0.00004  -0.00009  -0.00014   1.90921
   R18        3.82665  -0.00002  -0.00055   0.00053  -0.00002   3.82663
   R19        3.84199  -0.00008   0.00041   0.00003   0.00043   3.84243
   R20        3.90842   0.00005  -0.00397   0.00058  -0.00339   3.90503
   R21        4.32197   0.00003   0.00175   0.00050   0.00224   4.32421
   R22        2.05111   0.00003  -0.00003   0.00000  -0.00003   2.05108
   R23        2.05256  -0.00006   0.00005  -0.00006  -0.00001   2.05255
   R24        2.05501  -0.00008  -0.00012  -0.00017  -0.00029   2.05471
   R25        2.88293  -0.00006   0.00007   0.00008   0.00015   2.88308
   R26        2.04959  -0.00001  -0.00004  -0.00003  -0.00006   2.04953
   R27        2.87962   0.00013   0.00001   0.00013   0.00014   2.87976
   R28        2.90608  -0.00006   0.00039   0.00025   0.00064   2.90672
   R29        2.05321   0.00003   0.00003   0.00006   0.00009   2.05330
   R30        2.05193   0.00004  -0.00003   0.00004   0.00001   2.05194
   R31        2.04982   0.00001   0.00001   0.00004   0.00005   2.04988
   R32        2.45171  -0.00003  -0.00012   0.00020   0.00008   2.45180
   R33        1.81641   0.00000  -0.00001  -0.00001  -0.00003   1.81639
   R34        2.78255  -0.00001   0.00031   0.00015   0.00046   2.78302
   R35        2.85185   0.00006  -0.00004   0.00008   0.00005   2.85189
   R36        2.05409   0.00004  -0.00014  -0.00009  -0.00023   2.05386
   R37        1.90717   0.00012  -0.00015  -0.00010  -0.00025   1.90692
   R38        1.90420   0.00004   0.00008  -0.00003   0.00005   1.90425
   R39        2.29681  -0.00006   0.00014  -0.00021  -0.00006   2.29675
   R40        1.81506  -0.00001   0.00000  -0.00001  -0.00001   1.81505
    A1        2.02312   0.00016   0.00066  -0.00171  -0.00105   2.02207
    A2        1.96163   0.00004   0.00075  -0.00102  -0.00028   1.96135
    A3        1.89511  -0.00006   0.00005   0.00023   0.00028   1.89539
    A4        1.87991  -0.00016  -0.00101   0.00046  -0.00055   1.87936
    A5        1.82892   0.00000   0.00030   0.00050   0.00080   1.82972
    A6        1.86450   0.00001  -0.00090   0.00195   0.00104   1.86555
    A7        1.97292  -0.00003  -0.00058   0.00035  -0.00023   1.97269
    A8        1.96901   0.00001   0.00101  -0.00135  -0.00035   1.96866
    A9        1.81348   0.00000  -0.00016   0.00016   0.00000   1.81348
   A10        1.94816   0.00004  -0.00031   0.00052   0.00021   1.94836
   A11        1.86546  -0.00001   0.00012   0.00008   0.00021   1.86566
   A12        1.88444  -0.00002  -0.00010   0.00031   0.00021   1.88465
   A13        1.94150  -0.00004   0.00002  -0.00027  -0.00026   1.94125
   A14        1.90757   0.00001   0.00021   0.00002   0.00023   1.90780
   A15        1.95299   0.00002  -0.00018   0.00019   0.00002   1.95300
   A16        1.88207   0.00001   0.00004   0.00003   0.00007   1.88214
   A17        1.89129   0.00001  -0.00008  -0.00004  -0.00012   1.89117
   A18        1.88627   0.00000   0.00000   0.00008   0.00008   1.88635
   A19        1.96696   0.00000   0.00032  -0.00001   0.00031   1.96728
   A20        1.94307   0.00000  -0.00004  -0.00007  -0.00011   1.94296
   A21        1.91552  -0.00001  -0.00022   0.00030   0.00008   1.91560
   A22        1.88713   0.00000  -0.00001  -0.00023  -0.00024   1.88688
   A23        1.86868   0.00000  -0.00005   0.00010   0.00005   1.86874
   A24        1.87892   0.00001  -0.00002  -0.00009  -0.00011   1.87881
   A25        2.14686  -0.00008  -0.00029   0.00028  -0.00001   2.14686
   A26        1.99332  -0.00001   0.00004  -0.00028  -0.00024   1.99309
   A27        2.14224   0.00009   0.00026   0.00001   0.00027   2.14251
   A28        1.90110   0.00005   0.00013   0.00067   0.00077   1.90187
   A29        1.92406   0.00002   0.00019  -0.00120  -0.00100   1.92306
   A30        1.99163  -0.00020  -0.00266   0.00200  -0.00068   1.99096
   A31        1.85590  -0.00003  -0.00006  -0.00042  -0.00046   1.85544
   A32        1.91851   0.00005   0.00106  -0.00056   0.00051   1.91902
   A33        1.86777   0.00012   0.00152  -0.00069   0.00084   1.86862
   A34        1.57884   0.00005   0.00075   0.00126   0.00201   1.58085
   A35        1.65995  -0.00006  -0.00138   0.00137  -0.00003   1.65993
   A36        1.39277   0.00003   0.00171   0.00082   0.00253   1.39530
   A37        1.65720  -0.00005  -0.00195  -0.00164  -0.00356   1.65365
   A38        2.77739  -0.00002   0.00365  -0.01578  -0.01213   2.76526
   A39        1.88600   0.00010   0.00008   0.00011   0.00019   1.88620
   A40        1.95729   0.00003   0.00031  -0.00007   0.00024   1.95754
   A41        1.87650   0.00001   0.00021   0.00012   0.00034   1.87684
   A42        1.96319  -0.00024  -0.00058  -0.00040  -0.00098   1.96221
   A43        1.86514   0.00009  -0.00009   0.00024   0.00015   1.86529
   A44        1.91147   0.00002   0.00008   0.00003   0.00011   1.91157
   A45        1.88531   0.00017   0.00033   0.00021   0.00055   1.88585
   A46        1.88453  -0.00012  -0.00004  -0.00032  -0.00036   1.88417
   A47        1.83906  -0.00001  -0.00009  -0.00002  -0.00011   1.83895
   A48        1.95049  -0.00001   0.00005   0.00029   0.00034   1.95083
   A49        1.97005  -0.00028  -0.00087  -0.00069  -0.00156   1.96850
   A50        1.92848   0.00026   0.00063   0.00051   0.00114   1.92962
   A51        1.95317   0.00013   0.00023   0.00055   0.00078   1.95395
   A52        1.94435  -0.00004  -0.00013  -0.00018  -0.00031   1.94404
   A53        1.91570  -0.00002  -0.00009  -0.00020  -0.00028   1.91541
   A54        1.88845  -0.00005  -0.00018  -0.00026  -0.00044   1.88800
   A55        1.87413  -0.00005   0.00009  -0.00002   0.00007   1.87421
   A56        1.88542   0.00001   0.00008   0.00010   0.00018   1.88560
   A57        1.93313   0.00002   0.00016  -0.00008   0.00008   1.93321
   A58        2.00948  -0.00013  -0.00152  -0.00108  -0.00260   2.00688
   A59        1.98018   0.00002  -0.00256  -0.00142  -0.00397   1.97621
   A60        1.88585   0.00005   0.00026   0.00013   0.00039   1.88624
   A61        1.87300   0.00002   0.00103   0.00101   0.00203   1.87503
   A62        1.87873   0.00011   0.00222   0.00108   0.00331   1.88204
   A63        1.82538  -0.00005   0.00103   0.00054   0.00157   1.82695
   A64        1.98333  -0.00001   0.00180   0.00187   0.00364   1.98696
   A65        1.84358  -0.00009  -0.00114  -0.00198  -0.00311   1.84047
   A66        1.91754  -0.00003  -0.00252  -0.00082  -0.00331   1.91424
   A67        1.93708   0.00000   0.00058   0.00068   0.00124   1.93832
   A68        1.92921   0.00004   0.00057  -0.00039   0.00017   1.92938
   A69        1.84650   0.00008   0.00052   0.00050   0.00104   1.84753
   A70        2.00604   0.00000  -0.00048  -0.00049  -0.00096   2.00508
   A71        2.14180   0.00000  -0.00028  -0.00022  -0.00050   2.14131
   A72        2.13475   0.00000   0.00081   0.00073   0.00154   2.13629
   A73        2.00224  -0.00003   0.00132   0.00049   0.00180   2.00404
   A74        1.91929   0.00003   0.00005   0.00032   0.00036   1.91965
   A75        2.97161   0.00008   0.00246   0.00208   0.00453   2.97615
   A76        3.09489   0.00010   0.00322  -0.00561  -0.00239   3.09250
    D1       -1.35197  -0.00006  -0.00183  -0.00029  -0.00212  -1.35409
    D2        0.87907  -0.00003  -0.00188  -0.00045  -0.00233   0.87674
    D3        2.91548  -0.00004  -0.00161  -0.00065  -0.00226   2.91322
    D4        2.75874   0.00000  -0.00163   0.00138  -0.00025   2.75849
    D5       -1.29340   0.00003  -0.00169   0.00122  -0.00047  -1.29387
    D6        0.74300   0.00002  -0.00141   0.00102  -0.00039   0.74261
    D7        0.69995   0.00000  -0.00099  -0.00056  -0.00156   0.69839
    D8        2.93099   0.00004  -0.00105  -0.00072  -0.00177   2.92923
    D9       -1.31578   0.00003  -0.00077  -0.00092  -0.00169  -1.31748
   D10       -2.38078   0.00004  -0.00165   0.01041   0.00876  -2.37202
   D11        0.80175   0.00004  -0.00210   0.00999   0.00789   0.80964
   D12       -0.16672   0.00007  -0.00099   0.00812   0.00713  -0.15959
   D13        3.01581   0.00008  -0.00144   0.00770   0.00625   3.02207
   D14        1.81410   0.00002  -0.00230   0.01076   0.00845   1.82255
   D15       -1.28656   0.00002  -0.00276   0.01033   0.00758  -1.27898
   D16       -1.38172   0.00005   0.01230  -0.01331  -0.00102  -1.38274
   D17        0.64838   0.00005   0.01241  -0.01410  -0.00169   0.64669
   D18        2.75057   0.00008   0.01269  -0.01450  -0.00180   2.74877
   D19        2.65195  -0.00006   0.01167  -0.01068   0.00098   2.65293
   D20       -1.60115  -0.00006   0.01179  -0.01147   0.00032  -1.60083
   D21        0.50105  -0.00003   0.01206  -0.01186   0.00021   0.50125
   D22        0.69509   0.00000   0.01221  -0.01237  -0.00018   0.69491
   D23        2.72518   0.00001   0.01232  -0.01316  -0.00084   2.72434
   D24       -1.45581   0.00003   0.01260  -0.01356  -0.00095  -1.45676
   D25       -0.90377   0.00002   0.00056  -0.00024   0.00032  -0.90345
   D26       -2.98005   0.00002   0.00037  -0.00012   0.00025  -2.97980
   D27        1.21448   0.00001   0.00034  -0.00035  -0.00001   1.21447
   D28        3.13752  -0.00001  -0.00007   0.00089   0.00082   3.13834
   D29        1.06124   0.00000  -0.00026   0.00101   0.00075   1.06199
   D30       -1.02741  -0.00001  -0.00029   0.00078   0.00049  -1.02693
   D31        1.08069   0.00000   0.00015   0.00018   0.00033   1.08102
   D32       -0.99559   0.00000  -0.00004   0.00030   0.00026  -0.99533
   D33       -3.08424  -0.00001  -0.00007   0.00007   0.00000  -3.08424
   D34        0.93009   0.00000  -0.00112   0.00111  -0.00001   0.93008
   D35       -1.19380   0.00001  -0.00131   0.00147   0.00016  -1.19364
   D36        3.01093   0.00000  -0.00112   0.00144   0.00031   3.01124
   D37       -3.10913   0.00000  -0.00132   0.00088  -0.00044  -3.10957
   D38        1.05017   0.00000  -0.00152   0.00124  -0.00027   1.04989
   D39       -1.02829   0.00000  -0.00133   0.00121  -0.00012  -1.02840
   D40       -1.06374   0.00000  -0.00141   0.00146   0.00005  -1.06369
   D41        3.09556   0.00001  -0.00160   0.00183   0.00022   3.09578
   D42        1.01710   0.00000  -0.00142   0.00179   0.00038   1.01748
   D43        3.09457  -0.00001   0.00088   0.00010   0.00098   3.09555
   D44       -0.00620   0.00000   0.00044  -0.00033   0.00011  -0.00609
   D45       -2.13438  -0.00005  -0.02140   0.00220  -0.01924  -2.15362
   D46        1.35863  -0.00003  -0.02504   0.01787  -0.00719   1.35144
   D47        2.00737  -0.00002  -0.02047   0.00031  -0.02015   1.98722
   D48       -0.78280   0.00000  -0.02411   0.01598  -0.00811  -0.79091
   D49       -0.00103  -0.00007  -0.02178   0.00146  -0.02033  -0.02136
   D50       -2.79120  -0.00005  -0.02541   0.01713  -0.00829  -2.79949
   D51       -1.86457  -0.00014  -0.04552  -0.01136  -0.05683  -1.92140
   D52        2.31242  -0.00008  -0.04746  -0.01442  -0.06187   2.25055
   D53        0.27674  -0.00007  -0.04502  -0.01332  -0.05828   0.21846
   D54        2.21100  -0.00005  -0.04347  -0.01277  -0.05625   2.15475
   D55        0.10481   0.00001  -0.04540  -0.01583  -0.06129   0.04352
   D56       -1.93087   0.00001  -0.04297  -0.01473  -0.05770  -1.98857
   D57        0.22359  -0.00010  -0.04377  -0.01316  -0.05692   0.16667
   D58       -1.88260  -0.00004  -0.04570  -0.01623  -0.06196  -1.94456
   D59        2.36490  -0.00004  -0.04327  -0.01513  -0.05837   2.30653
   D60        0.23371  -0.00003  -0.02343  -0.01498  -0.03841   0.19530
   D61       -1.89378   0.00003  -0.02444  -0.01559  -0.04000  -1.93378
   D62        2.40529  -0.00001  -0.02331  -0.01476  -0.03808   2.36721
   D63        3.01955  -0.00005  -0.01946  -0.03117  -0.05064   2.96891
   D64        0.89205   0.00002  -0.02048  -0.03177  -0.05223   0.83982
   D65       -1.09206  -0.00002  -0.01934  -0.03094  -0.05031  -1.14237
   D66        2.94269   0.00013   0.02056   0.00515   0.02571   2.96840
   D67       -0.15219   0.00004   0.01735   0.01076   0.02810  -0.12409
   D68       -1.49519   0.00008   0.02135   0.00079   0.02216  -1.47303
   D69       -1.02935  -0.00003  -0.00503  -0.00146  -0.00649  -1.03584
   D70       -3.09993   0.00002  -0.00523  -0.00137  -0.00660  -3.10652
   D71        0.99680  -0.00010  -0.00543  -0.00174  -0.00717   0.98963
   D72        3.12366   0.00000  -0.00494  -0.00126  -0.00620   3.11746
   D73        1.05309   0.00004  -0.00513  -0.00117  -0.00631   1.04678
   D74       -1.13338  -0.00007  -0.00534  -0.00155  -0.00688  -1.14026
   D75        1.05241   0.00003  -0.00452  -0.00133  -0.00585   1.04657
   D76       -1.01817   0.00007  -0.00471  -0.00124  -0.00595  -1.02411
   D77        3.07856  -0.00005  -0.00491  -0.00161  -0.00652   3.07203
   D78       -3.12248  -0.00001  -0.00259   0.00006  -0.00253  -3.12502
   D79        1.04397  -0.00002  -0.00243   0.00014  -0.00229   1.04168
   D80       -1.04350   0.00000  -0.00239   0.00026  -0.00213  -1.04564
   D81       -1.05144   0.00011  -0.00218   0.00029  -0.00189  -1.05334
   D82        3.11501   0.00011  -0.00202   0.00037  -0.00165   3.11336
   D83        1.02754   0.00012  -0.00198   0.00049  -0.00149   1.02604
   D84        1.15784  -0.00007  -0.00280  -0.00001  -0.00280   1.15503
   D85       -0.95890  -0.00007  -0.00263   0.00008  -0.00256  -0.96146
   D86       -3.04637  -0.00005  -0.00260   0.00019  -0.00240  -3.04877
   D87       -3.12234  -0.00013  -0.00795  -0.00632  -0.01427  -3.13661
   D88        0.99334  -0.00006  -0.00592  -0.00559  -0.01151   0.98182
   D89       -1.02212  -0.00004  -0.00590  -0.00554  -0.01144  -1.03356
   D90        1.10733  -0.00017  -0.00783  -0.00620  -0.01404   1.09329
   D91       -1.06018  -0.00010  -0.00581  -0.00547  -0.01128  -1.07146
   D92       -3.07564  -0.00008  -0.00579  -0.00542  -0.01120  -3.08684
   D93       -1.09101  -0.00015  -0.00773  -0.00646  -0.01420  -1.10520
   D94        3.02466  -0.00008  -0.00571  -0.00573  -0.01144   3.01323
   D95        1.00921  -0.00006  -0.00568  -0.00568  -0.01136   0.99785
   D96       -3.09605  -0.00005  -0.00297  -0.00182  -0.00479  -3.10084
   D97        0.00954   0.00000  -0.00117  -0.00096  -0.00213   0.00740
   D98       -2.48951   0.00008   0.02894   0.01822   0.04717  -2.44234
   D99       -0.41480  -0.00004   0.02911   0.01743   0.04653  -0.36827
   D100       1.62841   0.00009   0.03048   0.01821   0.04869   1.67710
   D101      -0.26668   0.00002   0.02525   0.01635   0.04162  -0.22506
   D102       1.80803  -0.00010   0.02542   0.01556   0.04098   1.84901
   D103      -2.43195   0.00003   0.02678   0.01634   0.04314  -2.38881
   D104       1.68956   0.00003   0.02797   0.01795   0.04593   1.73549
   D105      -2.51892  -0.00009   0.02814   0.01716   0.04529  -2.47362
   D106      -0.47571   0.00004   0.02950   0.01794   0.04745  -0.42826
   D107      -0.78425  -0.00008  -0.01296  -0.00901  -0.02197  -0.80622
   D108       2.39318  -0.00014  -0.01474  -0.00984  -0.02457   2.36861
   D109      -3.02411   0.00006  -0.00990  -0.00734  -0.01724  -3.04135
   D110       0.15333   0.00001  -0.01168  -0.00817  -0.01985   0.13348
   D111       1.26673  -0.00005  -0.01334  -0.00925  -0.02258   1.24415
   D112      -1.83902  -0.00010  -0.01512  -0.01007  -0.02518  -1.86420
   D113      -3.06577  -0.00009  -0.00950  -0.00506  -0.01455  -3.08032
   D114       0.03720  -0.00004  -0.00759  -0.00417  -0.01175   0.02544
         Item               Value     Threshold  Converged?
 Maximum Force            0.000280     0.000450     YES
 RMS     Force            0.000067     0.000300     YES
 Maximum Displacement     0.172327     0.001800     NO 
 RMS     Displacement     0.043601     0.001200     NO 
 Predicted change in Energy=-1.557932D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 04:21:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.829370    0.179097   -0.049687
      2          6           0       -3.985284   -0.365689    0.815650
      3          6           0       -5.355896   -0.153897    0.181875
      4          1           0       -5.498264    0.882591   -0.109953
      5          1           0       -6.127372   -0.405323    0.902779
      6          1           0       -5.497190   -0.777011   -0.692747
      7          6           0       -3.777170   -1.818212    1.233418
      8          1           0       -2.817671   -1.982616    1.716396
      9          1           0       -3.845284   -2.488055    0.380949
     10          1           0       -4.544662   -2.109341    1.942566
     11          6           0       -2.427875   -0.678996   -1.231984
     12          8           0       -1.277721   -0.907845   -1.517863
     13          7           0       -1.614918    0.448078    0.741129
     14          1           0       -1.724289    1.328165    1.220549
     15          1           0       -1.503745   -0.254126    1.458955
     16         29           0        0.093001    0.461384   -0.346679
     17          1           0        4.500522   -1.793442   -0.326821
     18          1           0        4.077044   -0.001730    1.343297
     19          1           0        4.172273    1.216720    0.077995
     20          6           0        4.496129    0.219509    0.365967
     21          6           0        4.124579   -0.835422   -0.671679
     22          1           0        4.436062    0.415160   -2.426662
     23          6           0        4.757152   -0.542789   -2.026855
     24          1           0        4.511790   -1.312151   -2.752755
     25          8           0        2.542612   -2.464155    1.063075
     26          6           0        2.604359   -1.021516   -0.814054
     27          1           0        5.574631    0.257701    0.473923
     28          7           0        1.873393    0.167544   -1.283837
     29          6           0        1.939942   -1.487134    0.458465
     30          8           0        0.900173   -1.005905    0.864007
     31          1           0        2.051789   -2.736616    1.843297
     32          1           0        5.836729   -0.506990   -1.927293
     33         17           0       -0.243324    2.546014   -1.228386
     34          1           0       -3.953075    0.249652    1.712370
     35          1           0       -3.138603    1.125425   -0.485019
     36          8           0       -3.433979   -1.112723   -1.945545
     37          1           0       -3.110612   -1.613176   -2.698877
     38          1           0        2.428046   -1.823472   -1.526122
     39          1           0        2.405807    1.008849   -1.119462
     40          1           0        1.729162    0.123253   -2.280162
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543287   0.000000
     3  C    2.558875   1.524829   0.000000
     4  H    2.760712   2.168882   1.086158   0.000000
     5  H    3.482176   2.144225   1.085399   1.755028   0.000000
     6  H    2.906016   2.174926   1.083143   1.758957   1.755274
     7  C    2.556154   1.525669   2.523502   3.472916   2.762069
     8  H    2.791450   2.188406   3.484474   4.327880   3.755522
     9  H    2.886386   2.170944   2.787449   3.786103   3.133369
    10  H    3.485434   2.150155   2.753524   3.751513   2.547510
    11  C    1.515041   2.591619   3.293636   3.622816   4.279999
    12  O    2.396790   3.615261   4.482082   4.795921   5.443450
    13  N    1.473987   2.507271   3.830152   3.999190   4.595288
    14  H    2.038396   2.853977   4.057576   4.026370   4.742689
    15  H    2.054499   2.565994   4.059563   4.439570   4.659412
    16  Cu   2.950956   4.320586   5.508940   5.612102   6.403543
    17  H    7.595725   8.680589  10.004792  10.352966  10.788463
    18  H    7.047812   8.087769   9.505389   9.725250  10.221890
    19  H    7.079263   8.342295   9.626806   9.678133  10.459157
    20  C    7.337393   8.513462   9.860817  10.027665  10.655390
    21  C    7.055036   8.258492   9.543189   9.791130  10.381060
    22  H    7.648023   9.057670  10.149421  10.211585  11.106058
    23  C    7.873095   9.194639  10.358739  10.529947  11.272733
    24  H    7.963858   9.264425  10.359770  10.583122  11.286143
    25  O    6.089599   6.861356   8.276487   8.788196   8.912525
    26  C    5.617041   6.819784   8.069096   8.353077   8.920221
    27  H    8.420664   9.586312  10.942173  11.105873  11.728615
    28  N    4.862021   6.246302   7.383378   7.498709   8.313947
    29  C    5.077488   6.040987   7.421811   7.827235   8.151643
    30  O    4.018527   4.927464   6.350561   6.742033   7.053268
    31  H    5.992536   6.566857   8.019012   8.597508   8.556762
    32  H    8.893671  10.198806  11.395092  11.563551  12.294688
    33  Cl   3.698548   5.163174   5.951197   5.624257   6.919124
    34  H    2.091061   1.088021   2.114988   2.471656   2.410808
    35  H    1.086589   2.152215   2.645336   2.401591   3.633443
    36  O    2.372474   2.913107   3.023083   3.407631   3.983432
    37  H    3.210848   3.830557   3.933132   4.316510   4.850945
    38  H    5.816406   6.981392   8.142143   8.494393   9.005881
    39  H    5.407401   6.817629   7.955470   7.969278   8.882820
    40  H    5.075269   6.517516   7.505764   7.584332   8.493270
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784363   0.000000
     8  H    3.799641   1.086708   0.000000
     9  H    2.609461   1.086292   1.759225   0.000000
    10  H    3.102788   1.084755   1.746342   1.752484   0.000000
    11  C    3.117864   3.032592   3.247201   2.807721   4.074856
    12  O    4.301378   3.826952   3.739922   3.562995   4.908266
    13  N    4.316119   3.170766   2.882020   3.704746   4.070289
    14  H    4.725171   3.756883   3.521736   4.446018   4.504693
    15  H    4.566272   2.768699   2.186403   3.411062   3.594841
    16  Cu   5.736167   4.761458   4.324515   4.973803   5.775569
    17  H   10.055908   8.423488   7.600426   8.404517   9.330878
    18  H    9.818986   8.062280   7.183329   8.358900   8.895784
    19  H    9.902904   8.587168   7.859989   8.837327   9.514424
    20  C   10.098531   8.564593   7.756590   8.769851   9.468110
    21  C    9.621969   8.187363   7.430599   8.207188   9.144009
    22  H   10.153681   9.265059   8.690853   9.213688  10.301295
    23  C   10.343414   9.224464   8.571055   9.142400  10.233970
    24  H   10.232774   9.211543   8.610681   9.002418  10.232344
    25  O    8.400463   6.354991   5.421379   6.424258   7.150445
    26  C    8.106146   6.749132   6.060141   6.721359   7.738917
    27  H   11.181099   9.609497   8.774594   9.812371  10.495709
    28  N    7.454332   6.496820   5.969144   6.521272   7.535604
    29  C    7.559133   5.778887   4.945986   5.871686   6.681302
    30  O    6.588029   4.761706   3.937372   4.994945   5.659248
    31  H    8.201137   5.932300   4.929124   6.080766   6.626952
    32  H   11.404154  10.204726   9.505397  10.148595  11.194491
    33  Cl   6.239592   6.131477   5.983936   6.395773   7.087227
    34  H    3.036925   2.129882   2.504432   3.046200   2.442911
    35  H    3.037325   3.467822   3.822191   3.782398   4.281809
    36  O    2.437015   3.274339   3.813970   2.733731   4.164646
    37  H    3.227922   3.993654   4.440375   3.284887   4.883203
    38  H    8.037348   6.791156   6.169020   6.590392   7.793086
    39  H    8.113491   7.194270   6.653998   7.318177   8.210247
    40  H    7.453222   6.814266   6.409435   6.706332   7.885226
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207043   0.000000
    13  N    2.413373   2.656177   0.000000
    14  H    3.246327   3.563434   1.008145   0.000000
    15  H    2.876749   3.056122   1.010309   1.615277   0.000000
    16  Cu   2.905003   2.263921   2.024966   2.551480   2.514332
    17  H    7.075592   5.965816   6.600268   7.133516   6.450559
    18  H    7.028849   6.138468   5.741372   5.953079   5.587690
    19  H    6.990832   6.063247   5.875553   6.007270   6.023920
    20  C    7.162582   6.177142   6.126816   6.375972   6.116979
    21  C    6.578227   5.468649   6.048572   6.516970   6.046118
    22  H    7.052522   5.934945   6.830106   7.217039   7.129325
    23  C    7.230144   6.067291   7.017608   7.487000   7.171682
    24  H    7.132501   5.933536   7.269262   7.851566   7.419203
    25  O    5.758457   4.866034   5.086237   5.710773   4.627521
    26  C    5.061163   3.947001   4.730814   5.328959   4.757308
    27  H    8.235753   7.230522   7.197031   7.414687   7.164891
    28  N    4.384088   3.337776   4.043205   4.534568   4.371016
    29  C    4.752739   3.820314   4.057336   4.683296   3.792132
    30  O    3.946638   3.228954   2.907722   3.530269   2.588041
    31  H    5.810210   5.072222   4.980139   5.582922   4.353423
    32  H    8.295584   7.137486   7.972431   8.393193   8.087841
    33  Cl   3.895248   3.617031   3.187725   3.110256   4.080594
    34  H    3.443522   4.351061   2.539619   2.524394   2.513410
    35  H    2.078227   2.943440   2.069748   2.224938   2.890495
    36  O    1.307492   2.207790   3.600459   4.348002   4.006697
    37  H    1.868314   2.291675   4.280130   5.092668   4.660108
    38  H    4.997631   3.817218   5.161969   5.892275   5.180011
    39  H    5.121129   4.171429   4.465702   4.757658   4.850561
    40  H    4.361563   3.268885   4.518471   5.062915   4.957328
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.950847   0.000000
    18  H    4.352366   2.485731   0.000000
    19  H    4.170293   3.054946   1.759169   0.000000
    20  C    4.466979   2.128836   1.086164   1.087308   0.000000
    21  C    4.247465   1.085386   2.181154   2.185308   1.525660
    22  H    4.815668   3.048182   3.809893   2.642990   2.800119
    23  C    5.058227   2.126055   3.480405   2.805058   2.524842
    24  H    5.334822   2.473242   4.322482   3.810985   3.474572
    25  O    4.067774   2.493006   2.914883   4.144275   3.391790
    26  C    2.953702   2.104447   2.804091   2.874684   2.551741
    27  H    5.546454   2.449916   1.750967   1.744444   1.084565
    28  N    2.033324   3.415136   3.433157   2.870576   3.098918
    29  C    2.802886   2.695750   2.748919   3.526880   3.074943
    30  O    2.066452   3.873087   3.366095   4.032928   3.831525
    31  H    4.342816   3.405185   3.439660   4.820955   4.110472
    32  H    6.035437   2.449881   3.748137   3.124543   2.753915
    33  Cl   2.288274   6.492131   5.636499   4.792823   5.515160
    34  H    4.544804   8.932852   8.042526   8.344320   8.555861
    35  H    3.302022   8.179306   7.528531   7.333091   7.735244
    36  O    4.180164   8.126498   8.274434   8.208294   8.366872
    37  H    4.483277   7.974241   8.402281   8.292149   8.403244
    38  H    3.473340   2.394657   3.777764   3.854644   3.468535
    39  H    2.499197   3.587331   3.143164   2.144182   2.683095
    40  H    2.555330   3.894830   4.319447   3.567263   3.829799
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.177371   0.000000
    23  C    1.523904   1.086559   0.000000
    24  H    2.169811   1.759453   1.085841   0.000000
    25  O    2.857405   4.904475   4.259519   4.445822   0.000000
    26  C    1.538171   2.831904   2.516859   2.735200   2.368255
    27  H    2.147085   3.120021   2.750082   3.742395   4.116885
    28  N    2.539393   2.816849   3.061488   3.362789   3.589107
    29  C    2.544522   4.263015   3.873664   4.117882   1.297434
    30  O    3.575499   5.034923   4.842298   5.120403   2.205386
    31  H    3.773076   5.818162   5.206721   5.404110   0.961192
    32  H    2.148462   1.749742   1.084749   1.756456   4.860452
    33  Cl   5.551811   5.279494   5.931527   6.310328   6.173655
    34  H    8.491736   9.356101   9.511983   9.696933   7.069674
    35  H    7.525529   7.851753   8.216030   8.343436   6.896223
    36  O    7.670165   8.031404   8.211338   7.989155   6.826259
    37  H    7.553968   7.819242   7.968629   7.628534   6.843639
    38  H    2.141153   3.139199   2.704739   2.471449   2.669746
    39  H    2.560473   2.486599   2.959690   3.534098   4.104137
    40  H    3.040444   2.726533   3.110707   3.166504   4.305068
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481063   0.000000
    28  N    1.472709   4.098416   0.000000
    29  C    1.509157   4.031830   2.403748   0.000000
    30  O    2.391733   4.857924   2.633890   1.215387   0.000000
    31  H    3.210673   4.821985   4.271410   1.868549   2.297953
    32  H    3.457202   2.533630   4.071493   4.673058   5.692965
    33  Cl   4.583475   6.479416   3.184444   4.886552   4.278062
    34  H    7.141333   9.607862   6.552232   6.270276   5.084305
    35  H    6.139971   8.808688   5.164858   5.788545   4.761738
    36  O    6.144113   9.427988   5.499559   5.899023   5.166224
    37  H    6.046777   9.433997   5.478468   5.957583   5.399011
    38  H    1.086857   4.269948   2.080981   2.071220   2.952208
    39  H    2.062785   3.625541   1.009098   2.989450   3.203173
    40  H    2.055709   4.731881   1.007684   3.183999   3.442095
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.789158   0.000000
    33  Cl   6.527553   6.839323   0.000000
    34  H    6.707707  10.471863   5.261519   0.000000
    35  H    6.875797   9.235882   3.309578   2.501772   0.000000
    36  O    6.861924   9.290494   4.907235   3.937749   2.688808
    37  H    6.967341   9.048420   5.261420   4.861992   3.521631
    38  H    3.511181   3.676027   5.130036   7.450127   6.384941
    39  H    4.788714   3.836871   3.064741   7.002217   5.581809
    40  H    5.028504   4.170591   3.296468   6.945798   5.284130
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960483   0.000000
    38  H    5.919833   5.665361   0.000000
    39  H    6.267901   6.308760   2.861452   0.000000
    40  H    5.319552   5.158869   2.201534   1.609146   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.10D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.777275    0.226247   -0.254266
      2          6           0        3.980531   -0.653036   -0.655231
      3          6           0        5.307698   -0.128900   -0.117632
      4          1           0        5.447306    0.918679   -0.368288
      5          1           0        6.122549   -0.689268   -0.564954
      6          1           0        5.377826   -0.234530    0.958065
      7          6           0        3.776912   -2.125624   -0.312176
      8          1           0        2.850256   -2.526021   -0.714577
      9          1           0        3.774772   -2.284225    0.762473
     10          1           0        4.586303   -2.714741   -0.729932
     11          6           0        2.280801    0.058320    1.167234
     12          8           0        1.109967   -0.021158    1.449693
     13          7           0        1.624880    0.045028   -1.155256
     14          1           0        1.781976    0.574344   -1.998762
     15          1           0        1.551403   -0.922428   -1.436954
     16         29           0       -0.153364    0.562096   -0.336126
     17          1           0       -4.586890   -1.491491    0.462320
     18          1           0       -4.018998   -0.753590   -1.842427
     19          1           0       -4.180269    0.929334   -1.356184
     20          6           0       -4.500504   -0.085717   -1.134012
     21          6           0       -4.219282   -0.481321    0.312379
     22          1           0       -4.629409    1.467733    1.192109
     23          6           0       -4.938519    0.431484    1.298162
     24          1           0       -4.756845    0.127201    2.324543
     25          8           0       -2.549709   -2.724346   -0.275949
     26          6           0       -2.715857   -0.543175    0.631533
     27          1           0       -5.568213   -0.126784   -1.320000
     28          7           0       -1.998774    0.736382    0.499633
     29          6           0       -1.973493   -1.564720   -0.194842
     30          8           0       -0.900227   -1.327366   -0.713426
     31          1           0       -2.011081   -3.337764   -0.783382
     32          1           0       -6.007919    0.392472    1.120557
     33         17           0        0.157001    2.815904   -0.581526
     34          1           0        4.020601   -0.562992   -1.738779
     35          1           0        3.071916    1.269757   -0.324605
     36          8           0        3.227877    0.054167    2.068658
     37          1           0        2.844952   -0.013912    2.946873
     38          1           0       -2.602663   -0.883950    1.657359
     39          1           0       -2.504189    1.375573   -0.095572
     40          1           0       -1.924217    1.193864    1.394383
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5918643      0.1827221      0.1629927
 Leave Link  202 at Wed Aug  4 04:21:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.3199511884 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2749
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       5.89%
 GePol: Cavity surface area                          =    372.934 Ang**2
 GePol: Cavity volume                                =    401.126 Ang**3
 Leave Link  301 at Wed Aug  4 04:21:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.22D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 04:21:12 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 04:21:12 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987    0.005011   -0.000387   -0.000144 Ang=   0.58 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76179983738    
 Leave Link  401 at Wed Aug  4 04:21:17 2021, MaxMem=  4294967296 cpu:        84.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22671003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2737.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   1993    684.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2737.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.03D-10 for   2471   2395.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    384.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.54D-15 for   1680    101.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    503.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.17D-15 for   2710    710.
 E= -2905.10406736231    
 DIIS: error= 1.42D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10406736231     IErMin= 1 ErrMin= 1.42D-03
 ErrMax= 1.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.58D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.28D-03 MaxDP=3.28D-01              OVMax= 1.11D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.12D-03    CP:  1.02D+00
 E= -2905.10950972707     Delta-E=       -0.005442364762 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10950972707     IErMin= 2 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 1.58D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com: -0.105D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=2.64D-02 DE=-5.44D-03 OVMax= 2.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.51D-05    CP:  1.02D+00  1.08D+00
 E= -2905.10967578645     Delta-E=       -0.000166059382 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10967578645     IErMin= 3 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 3.85D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
 Coeff-Com: -0.542D-01 0.445D+00 0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.542D-01 0.445D+00 0.609D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.86D-05 MaxDP=1.05D-02 DE=-1.66D-04 OVMax= 9.50D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  1.02D+00  1.07D+00  9.23D-01
 E= -2905.10969867896     Delta-E=       -0.000022892508 Rises=F Damp=F
 DIIS: error= 5.98D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10969867896     IErMin= 4 ErrMin= 5.98D-05
 ErrMax= 5.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-02-0.333D-01 0.242D+00 0.793D+00
 Coeff:     -0.184D-02-0.333D-01 0.242D+00 0.793D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.86D-03 DE=-2.29D-05 OVMax= 5.90D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.31D-06    CP:  1.02D+00  1.07D+00  1.02D+00  9.50D-01
 E= -2905.10970250185     Delta-E=       -0.000003822887 Rises=F Damp=F
 DIIS: error= 5.34D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10970250185     IErMin= 5 ErrMin= 5.34D-05
 ErrMax= 5.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 1.79D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-02-0.489D-01 0.101D+00 0.458D+00 0.487D+00
 Coeff:      0.245D-02-0.489D-01 0.101D+00 0.458D+00 0.487D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.06D-06 MaxDP=1.41D-03 DE=-3.82D-06 OVMax= 3.24D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.26D-06    CP:  1.02D+00  1.07D+00  1.03D+00  9.40D-01  8.03D-01
 E= -2905.10970335851     Delta-E=       -0.000000856663 Rises=F Damp=F
 DIIS: error= 4.94D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10970335851     IErMin= 6 ErrMin= 4.94D-05
 ErrMax= 4.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 4.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.111D-01-0.767D-02 0.176D-01 0.163D+00 0.837D+00
 Coeff:      0.110D-02-0.111D-01-0.767D-02 0.176D-01 0.163D+00 0.837D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=3.71D-04 DE=-8.57D-07 OVMax= 5.00D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.02D+00  1.07D+00  1.04D+00  9.63D-01  8.74D-01
                    CP:  1.16D+00
 E= -2905.10970406139     Delta-E=       -0.000000702878 Rises=F Damp=F
 DIIS: error= 4.41D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10970406139     IErMin= 7 ErrMin= 4.41D-05
 ErrMax= 4.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 6.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-03 0.153D-01-0.434D-01-0.177D+00-0.138D+00 0.321D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.528D-03 0.153D-01-0.434D-01-0.177D+00-0.138D+00 0.321D+00
 Coeff:      0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=4.67D-04 DE=-7.03D-07 OVMax= 6.99D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.02D+00  1.07D+00  1.04D+00  9.68D-01  9.66D-01
                    CP:  1.48D+00  1.75D+00
 E= -2905.10970487224     Delta-E=       -0.000000810848 Rises=F Damp=F
 DIIS: error= 3.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10970487224     IErMin= 8 ErrMin= 3.67D-05
 ErrMax= 3.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.195D-01-0.128D-01-0.103D+00-0.236D+00-0.679D+00
 Coeff-Com:  0.474D+00 0.154D+01
 Coeff:     -0.141D-02 0.195D-01-0.128D-01-0.103D+00-0.236D+00-0.679D+00
 Coeff:      0.474D+00 0.154D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.47D-06 MaxDP=5.75D-04 DE=-8.11D-07 OVMax= 1.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.02D+00  1.07D+00  1.05D+00  9.80D-01  1.03D+00
                    CP:  2.06D+00  2.98D+00  2.30D+00
 E= -2905.10970600497     Delta-E=       -0.000001132734 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10970600497     IErMin= 9 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 2.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03-0.521D-02 0.308D-01 0.106D+00 0.204D-01-0.551D+00
 Coeff-Com: -0.688D+00 0.620D+00 0.147D+01
 Coeff:     -0.104D-03-0.521D-02 0.308D-01 0.106D+00 0.204D-01-0.551D+00
 Coeff:     -0.688D+00 0.620D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.63D-06 MaxDP=8.17D-04 DE=-1.13D-06 OVMax= 1.57D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.52D-06    CP:  1.02D+00  1.07D+00  1.04D+00  9.84D-01  9.95D-01
                    CP:  2.70D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2905.10970668937     Delta-E=       -0.000000684395 Rises=F Damp=F
 DIIS: error= 6.60D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10970668937     IErMin=10 ErrMin= 6.60D-06
 ErrMax= 6.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-03-0.917D-02 0.169D-01 0.763D-01 0.958D-01 0.541D-02
 Coeff-Com: -0.414D+00-0.315D+00 0.593D+00 0.950D+00
 Coeff:      0.459D-03-0.917D-02 0.169D-01 0.763D-01 0.958D-01 0.541D-02
 Coeff:     -0.414D+00-0.315D+00 0.593D+00 0.950D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=3.10D-04 DE=-6.84D-07 OVMax= 6.32D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.76D-07    CP:  1.02D+00  1.07D+00  1.04D+00  9.92D-01  1.00D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  2.60D+00  1.40D+00
 E= -2905.10970677682     Delta-E=       -0.000000087452 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10970677682     IErMin=11 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 3.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.166D-02 0.246D-03 0.425D-02 0.235D-01 0.675D-01
 Coeff-Com:  0.200D-02-0.166D+00-0.540D-01 0.225D+00 0.899D+00
 Coeff:      0.135D-03-0.166D-02 0.246D-03 0.425D-02 0.235D-01 0.675D-01
 Coeff:      0.200D-02-0.166D+00-0.540D-01 0.225D+00 0.899D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=6.45D-05 DE=-8.75D-08 OVMax= 9.66D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  1.02D+00  1.07D+00  1.04D+00  9.94D-01  1.00D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  2.73D+00  1.46D+00
                    CP:  1.15D+00
 E= -2905.10970678140     Delta-E=       -0.000000004582 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10970678140     IErMin=12 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 3.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-04 0.114D-02-0.300D-02-0.127D-01-0.968D-02 0.207D-01
 Coeff-Com:  0.795D-01 0.121D-02-0.130D+00-0.967D-01 0.317D+00 0.833D+00
 Coeff:     -0.392D-04 0.114D-02-0.300D-02-0.127D-01-0.968D-02 0.207D-01
 Coeff:      0.795D-01 0.121D-02-0.130D+00-0.967D-01 0.317D+00 0.833D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=1.67D-05 DE=-4.58D-09 OVMax= 2.53D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.82D-08    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  1.01D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  2.75D+00  1.47D+00
                    CP:  1.18D+00  1.38D+00
 E= -2905.10970678274     Delta-E=       -0.000000001338 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10970678274     IErMin=13 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04 0.377D-03-0.245D-03-0.171D-02-0.488D-02-0.118D-01
 Coeff-Com:  0.726D-02 0.289D-01 0.156D-03-0.477D-01-0.133D+00 0.850D-01
 Coeff-Com:  0.108D+01
 Coeff:     -0.259D-04 0.377D-03-0.245D-03-0.171D-02-0.488D-02-0.118D-01
 Coeff:      0.726D-02 0.289D-01 0.156D-03-0.477D-01-0.133D+00 0.850D-01
 Coeff:      0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.50D-08 MaxDP=1.17D-05 DE=-1.34D-09 OVMax= 1.52D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.06D-08    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  1.01D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  2.76D+00  1.48D+00
                    CP:  1.21D+00  1.57D+00  1.39D+00
 E= -2905.10970678374     Delta-E=       -0.000000001001 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10970678374     IErMin=14 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 5.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04-0.679D-03 0.197D-02 0.801D-02 0.547D-02-0.175D-01
 Coeff-Com: -0.496D-01 0.435D-02 0.882D-01 0.542D-01-0.246D+00-0.538D+00
 Coeff-Com:  0.236D+00 0.145D+01
 Coeff:      0.199D-04-0.679D-03 0.197D-02 0.801D-02 0.547D-02-0.175D-01
 Coeff:     -0.496D-01 0.435D-02 0.882D-01 0.542D-01-0.246D+00-0.538D+00
 Coeff:      0.236D+00 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.05D-05 DE=-1.00D-09 OVMax= 2.64D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  1.00D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  2.77D+00  1.48D+00
                    CP:  1.23D+00  1.81D+00  2.03D+00  2.30D+00
 E= -2905.10970678510     Delta-E=       -0.000000001356 Rises=F Damp=F
 DIIS: error= 9.64D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10970678510     IErMin=15 ErrMin= 9.64D-07
 ErrMax= 9.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 3.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.436D-04-0.915D-03 0.168D-02 0.760D-02 0.915D-02 0.151D-02
 Coeff-Com: -0.436D-01-0.308D-01 0.633D-01 0.954D-01-0.279D-01-0.503D+00
 Coeff-Com: -0.107D+01 0.108D+01 0.142D+01
 Coeff:      0.436D-04-0.915D-03 0.168D-02 0.760D-02 0.915D-02 0.151D-02
 Coeff:     -0.436D-01-0.308D-01 0.633D-01 0.954D-01-0.279D-01-0.503D+00
 Coeff:     -0.107D+01 0.108D+01 0.142D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=2.07D-05 DE=-1.36D-09 OVMax= 4.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  1.00D+00
                    CP:  2.90D+00  3.00D+00  3.00D+00  2.79D+00  1.48D+00
                    CP:  1.26D+00  2.15D+00  2.96D+00  3.00D+00  2.35D+00
 E= -2905.10970678639     Delta-E=       -0.000000001291 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10970678639     IErMin=16 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-11 BMatP= 2.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-06 0.157D-03-0.746D-03-0.272D-02-0.120D-02 0.133D-01
 Coeff-Com:  0.167D-01-0.123D-01-0.365D-01-0.416D-02 0.148D+00 0.174D+00
 Coeff-Com: -0.465D+00-0.553D+00 0.411D+00 0.131D+01
 Coeff:      0.383D-06 0.157D-03-0.746D-03-0.272D-02-0.120D-02 0.133D-01
 Coeff:      0.167D-01-0.123D-01-0.365D-01-0.416D-02 0.148D+00 0.174D+00
 Coeff:     -0.465D+00-0.553D+00 0.411D+00 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=1.81D-05 DE=-1.29D-09 OVMax= 3.08D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.76D-08    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  9.97D-01
                    CP:  2.92D+00  3.00D+00  3.00D+00  2.80D+00  1.48D+00
                    CP:  1.29D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2905.10970678693     Delta-E=       -0.000000000540 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10970678693     IErMin=17 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 7.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-05 0.272D-03-0.695D-03-0.279D-02-0.275D-02 0.554D-02
 Coeff-Com:  0.160D-01 0.212D-02-0.290D-01-0.223D-01 0.666D-01 0.178D+00
 Coeff-Com:  0.518D-01-0.454D+00-0.151D+00 0.517D+00 0.825D+00
 Coeff:     -0.975D-05 0.272D-03-0.695D-03-0.279D-02-0.275D-02 0.554D-02
 Coeff:      0.160D-01 0.212D-02-0.290D-01-0.223D-01 0.666D-01 0.178D+00
 Coeff:      0.518D-01-0.454D+00-0.151D+00 0.517D+00 0.825D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=9.38D-06 DE=-5.40D-10 OVMax= 7.24D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  9.96D-01
                    CP:  2.92D+00  3.00D+00  3.00D+00  2.80D+00  1.47D+00
                    CP:  1.29D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.24D+00
 E= -2905.10970678695     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 4.82D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10970678695     IErMin=18 ErrMin= 4.82D-08
 ErrMax= 4.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-06-0.333D-04 0.132D-03 0.554D-03 0.986D-04-0.208D-02
 Coeff-Com: -0.377D-02 0.254D-02 0.678D-02 0.158D-02-0.273D-01-0.364D-01
 Coeff-Com:  0.786D-01 0.117D+00-0.639D-01-0.269D+00-0.396D-01 0.123D+01
 Coeff:      0.138D-06-0.333D-04 0.132D-03 0.554D-03 0.986D-04-0.208D-02
 Coeff:     -0.377D-02 0.254D-02 0.678D-02 0.158D-02-0.273D-01-0.364D-01
 Coeff:      0.786D-01 0.117D+00-0.639D-01-0.269D+00-0.396D-01 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=3.87D-06 DE=-1.91D-11 OVMax= 1.87D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.93D-09    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  9.96D-01
                    CP:  2.92D+00  3.00D+00  3.00D+00  2.80D+00  1.47D+00
                    CP:  1.30D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.34D+00  1.28D+00
 E= -2905.10970678684     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10970678695     IErMin=19 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-05-0.401D-04 0.113D-03 0.455D-03 0.328D-03-0.103D-02
 Coeff-Com: -0.275D-02 0.266D-03 0.487D-02 0.308D-02-0.135D-01-0.299D-01
 Coeff-Com:  0.818D-02 0.804D-01 0.563D-02-0.115D+00-0.114D+00 0.220D+00
 Coeff-Com:  0.952D+00
 Coeff:      0.122D-05-0.401D-04 0.113D-03 0.455D-03 0.328D-03-0.103D-02
 Coeff:     -0.275D-02 0.266D-03 0.487D-02 0.308D-02-0.135D-01-0.299D-01
 Coeff:      0.818D-02 0.804D-01 0.563D-02-0.115D+00-0.114D+00 0.220D+00
 Coeff:      0.952D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.56D-09 MaxDP=1.71D-06 DE= 1.06D-10 OVMax= 3.84D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.79D-09    CP:  1.02D+00  1.07D+00  1.04D+00  9.95D-01  9.96D-01
                    CP:  2.92D+00  3.00D+00  3.00D+00  2.80D+00  1.47D+00
                    CP:  1.30D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  1.36D+00  1.41D+00  1.26D+00
 E= -2905.10970678694     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10970678695     IErMin=20 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 4.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-06-0.284D-07-0.934D-05-0.488D-04 0.544D-04 0.320D-03
 Coeff-Com:  0.452D-03-0.678D-03-0.755D-03 0.269D-03 0.454D-02 0.286D-02
 Coeff-Com: -0.204D-01-0.133D-01 0.193D-01 0.487D-01-0.158D-01-0.299D+00
 Coeff-Com:  0.261D+00 0.101D+01
 Coeff:      0.238D-06-0.284D-07-0.934D-05-0.488D-04 0.544D-04 0.320D-03
 Coeff:      0.452D-03-0.678D-03-0.755D-03 0.269D-03 0.454D-02 0.286D-02
 Coeff:     -0.204D-01-0.133D-01 0.193D-01 0.487D-01-0.158D-01-0.299D+00
 Coeff:      0.261D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.05D-09 MaxDP=7.89D-07 DE=-9.64D-11 OVMax= 3.33D-07

 Error on total polarization charges =  0.01681
 SCF Done:  E(UBHandHLYP) =  -2905.10970679     A.U. after   20 cycles
            NFock= 20  Conv=0.30D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718049104D+03 PE=-1.118697241941D+04 EE= 3.224824712328D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 04:30:58 2021, MaxMem=  4294967296 cpu:      9249.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14542736D+03


 **** Warning!!: The largest beta MO coefficient is  0.14391720D+03

 Leave Link  801 at Wed Aug  4 04:30:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 04:30:59 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 04:30:59 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 04:45:25 2021, MaxMem=  4294967296 cpu:     13818.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 4.62D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.19D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.64D-03 7.70D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.79D-05 6.55D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.91D-07 4.96D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.20D-09 4.08D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.41D-11 4.36D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-13 4.33D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D-14 6.66D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.33D-16 1.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 06:08:18 2021, MaxMem=  4294967296 cpu:     79549.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Aug  4 06:08:40 2021, MaxMem=  4294967296 cpu:       331.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 06:08:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 06:18:26 2021, MaxMem=  4294967296 cpu:      9370.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.28797469D-01-3.41133051D+00 2.84725786D-01
 Polarizability= 2.39954479D+02 2.62301620D+00 2.13702400D+02
                -6.81473446D+00 7.24294246D-01 1.96052758D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012786    0.000044468   -0.000001469
      2        6           0.000000083    0.000000041   -0.000001971
      3        6           0.000004503    0.000003857   -0.000002826
      4        1          -0.000003820   -0.000008794   -0.000005238
      5        1          -0.000002009   -0.000002436   -0.000002594
      6        1           0.000000709   -0.000003541    0.000000877
      7        6           0.000001897    0.000003919    0.000007665
      8        1          -0.000020956    0.000017989    0.000003945
      9        1           0.000001236    0.000001758    0.000004003
     10        1          -0.000000550    0.000009127    0.000002702
     11        6          -0.000001199    0.000003919    0.000008912
     12        8          -0.000036828    0.000019308   -0.000033690
     13        7          -0.000001751    0.000018336    0.000001969
     14        1          -0.000007346   -0.000016002   -0.000013079
     15        1           0.000012960   -0.000034647    0.000004599
     16       29          -0.000008862   -0.000005327   -0.000005599
     17        1          -0.000004192    0.000002305    0.000007404
     18        1          -0.000007880   -0.000001176    0.000012373
     19        1          -0.000005086    0.000032222    0.000004382
     20        6           0.000017077   -0.000050542   -0.000046053
     21        6           0.000004824    0.000000219   -0.000001109
     22        1          -0.000001594   -0.000005283    0.000009550
     23        6          -0.000010510   -0.000005455    0.000008328
     24        1           0.000004566   -0.000004379    0.000015529
     25        8           0.000003286    0.000011573    0.000001372
     26        6           0.000015353   -0.000013075    0.000000757
     27        1           0.000001251    0.000007645    0.000000688
     28        7           0.000003784    0.000030386    0.000045543
     29        6          -0.000000887   -0.000005766    0.000010726
     30        8           0.000032981    0.000007556    0.000000353
     31        1          -0.000003738    0.000008011    0.000010434
     32        1          -0.000002227   -0.000002657   -0.000000577
     33       17          -0.000050683   -0.000018227   -0.000021889
     34        1          -0.000007273   -0.000000734   -0.000002008
     35        1           0.000025762    0.000020374   -0.000010757
     36        8           0.000006849   -0.000026663   -0.000000068
     37        1           0.000000061   -0.000016787    0.000000389
     38        1           0.000010035    0.000009427   -0.000000379
     39        1           0.000033025   -0.000032083   -0.000009929
     40        1          -0.000015640    0.000001136   -0.000003265
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000050683 RMS     0.000015561
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 06:18:26 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000060034 RMS     0.000015392
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15392D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.13D-05 DEPred=-1.56D-05 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 2.67D-01 DXNew= 5.0454D+00 7.9998D-01
 Trust test= 1.37D+00 RLast= 2.67D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  0  1  1  1  1  1  1  0
     Eigenvalues ---   -0.00008   0.00116   0.00201   0.00204   0.00239
     Eigenvalues ---    0.00258   0.00292   0.00304   0.00379   0.00634
     Eigenvalues ---    0.00721   0.00989   0.01159   0.01935   0.01988
     Eigenvalues ---    0.02011   0.02159   0.02840   0.03030   0.03409
     Eigenvalues ---    0.03464   0.03750   0.03848   0.03964   0.04092
     Eigenvalues ---    0.04372   0.04509   0.04541   0.04553   0.04627
     Eigenvalues ---    0.04656   0.04678   0.04763   0.04770   0.04816
     Eigenvalues ---    0.04862   0.04870   0.04911   0.04975   0.05002
     Eigenvalues ---    0.05076   0.05146   0.05621   0.05666   0.05951
     Eigenvalues ---    0.06287   0.07299   0.07975   0.08461   0.09424
     Eigenvalues ---    0.10271   0.12529   0.12637   0.12799   0.12981
     Eigenvalues ---    0.13281   0.13641   0.13752   0.14072   0.14241
     Eigenvalues ---    0.15069   0.15315   0.15571   0.15608   0.15949
     Eigenvalues ---    0.16225   0.17124   0.17290   0.18407   0.19141
     Eigenvalues ---    0.19464   0.19523   0.20470   0.21316   0.24822
     Eigenvalues ---    0.25418   0.25619   0.27269   0.27973   0.30522
     Eigenvalues ---    0.30541   0.31179   0.31705   0.31854   0.33695
     Eigenvalues ---    0.34289   0.34858   0.34873   0.35022   0.35043
     Eigenvalues ---    0.35172   0.35227   0.35282   0.35371   0.35504
     Eigenvalues ---    0.35636   0.35709   0.35810   0.36130   0.36147
     Eigenvalues ---    0.36240   0.36289   0.38224   0.46873   0.47255
     Eigenvalues ---    0.47633   0.47843   0.48433   0.50207   0.54934
     Eigenvalues ---    0.55093   0.74784   0.81483   0.88789
 Eigenvalue     1 is  -7.57D-05 should be greater than     0.000000 Eigenvector:
                          D99      D100      D105      D106       D98
   1                    0.25305   0.25224   0.24357   0.24276   0.24148
                         D104      D102      D103      D101      D108
   1                    0.23201   0.21203   0.21121   0.20046  -0.17365
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.85029039D-05 EMin=-7.57223472D-05
 I=     1 Eig=   -7.57D-05 Dot1= -8.64D-06
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  8.64D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.42D-07.
 Quintic linear search produced a step of -0.23651.
 Iteration  1 RMS(Cart)=  0.12931684 RMS(Int)=  0.00366565
 Iteration  2 RMS(Cart)=  0.00885346 RMS(Int)=  0.00036466
 Iteration  3 RMS(Cart)=  0.00001047 RMS(Int)=  0.00036462
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00036462
 ITry= 1 IFail=0 DXMaxC= 4.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91639   0.00002   0.00000   0.00003   0.00003   2.91642
    R2        2.86301   0.00001   0.00009   0.00006   0.00015   2.86316
    R3        2.78543   0.00002   0.00001   0.00021   0.00021   2.78564
    R4        2.05336   0.00001   0.00005   0.00019   0.00024   2.05360
    R5        2.88151   0.00000   0.00001   0.00011   0.00013   2.88163
    R6        2.88310  -0.00002  -0.00001  -0.00011  -0.00011   2.88298
    R7        2.05606   0.00000   0.00000   0.00013   0.00013   2.05619
    R8        2.05254  -0.00001   0.00000  -0.00001  -0.00001   2.05253
    R9        2.05111   0.00000   0.00001  -0.00001   0.00000   2.05111
   R10        2.04684   0.00000  -0.00001   0.00002   0.00001   2.04685
   R11        2.05358  -0.00002  -0.00004   0.00000  -0.00004   2.05354
   R12        2.05279   0.00000  -0.00001  -0.00004  -0.00005   2.05274
   R13        2.04989   0.00000   0.00000  -0.00003  -0.00003   2.04986
   R14        2.28098  -0.00003  -0.00002   0.00034   0.00032   2.28130
   R15        2.47080   0.00001   0.00000  -0.00047  -0.00047   2.47033
   R16        1.90512  -0.00002  -0.00002   0.00015   0.00012   1.90524
   R17        1.90921   0.00003   0.00003   0.00016   0.00019   1.90940
   R18        3.82663   0.00000   0.00001  -0.00147  -0.00147   3.82516
   R19        3.84243   0.00003  -0.00010  -0.00348  -0.00412   3.83830
   R20        3.90503   0.00002   0.00080   0.00889   0.01018   3.91520
   R21        4.32421   0.00000  -0.00053  -0.00285  -0.00338   4.32083
   R22        2.05108   0.00000   0.00001   0.00005   0.00005   2.05113
   R23        2.05255   0.00002   0.00000  -0.00045  -0.00045   2.05210
   R24        2.05471   0.00003   0.00007  -0.00030  -0.00023   2.05449
   R25        2.88308  -0.00003  -0.00004  -0.00128  -0.00131   2.88177
   R26        2.04953   0.00000   0.00001   0.00012   0.00013   2.04966
   R27        2.87976  -0.00003  -0.00003   0.00018   0.00015   2.87991
   R28        2.90672  -0.00001  -0.00015  -0.00358  -0.00373   2.90299
   R29        2.05330   0.00000  -0.00002  -0.00006  -0.00008   2.05322
   R30        2.05194  -0.00001   0.00000   0.00021   0.00021   2.05215
   R31        2.04988   0.00000  -0.00001   0.00008   0.00006   2.04994
   R32        2.45180  -0.00001  -0.00002  -0.00055  -0.00057   2.45122
   R33        1.81639   0.00000   0.00001   0.00007   0.00008   1.81647
   R34        2.78302   0.00001  -0.00011  -0.00197  -0.00271   2.78031
   R35        2.85189  -0.00001  -0.00001   0.00130   0.00145   2.85334
   R36        2.05386  -0.00001   0.00005   0.00142   0.00148   2.05534
   R37        1.90692  -0.00001   0.00006   0.00100   0.00106   1.90798
   R38        1.90425   0.00000  -0.00001  -0.00032  -0.00033   1.90391
   R39        2.29675  -0.00001   0.00001   0.00011   0.00079   2.29754
   R40        1.81505   0.00001   0.00000   0.00004   0.00005   1.81510
    A1        2.02207  -0.00002   0.00025   0.00095   0.00120   2.02327
    A2        1.96135  -0.00002   0.00007   0.00150   0.00156   1.96292
    A3        1.89539   0.00001  -0.00007  -0.00042  -0.00049   1.89490
    A4        1.87936   0.00004   0.00013  -0.00074  -0.00062   1.87875
    A5        1.82972  -0.00001  -0.00019  -0.00041  -0.00060   1.82912
    A6        1.86555   0.00000  -0.00025  -0.00118  -0.00143   1.86412
    A7        1.97269   0.00000   0.00005  -0.00044  -0.00039   1.97230
    A8        1.96866   0.00002   0.00008   0.00024   0.00032   1.96898
    A9        1.81348   0.00000   0.00000   0.00053   0.00053   1.81401
   A10        1.94836  -0.00001  -0.00005   0.00000  -0.00005   1.94832
   A11        1.86566   0.00001  -0.00005  -0.00029  -0.00034   1.86532
   A12        1.88465  -0.00001  -0.00005  -0.00001  -0.00006   1.88459
   A13        1.94125   0.00001   0.00006  -0.00010  -0.00004   1.94120
   A14        1.90780   0.00000  -0.00005  -0.00011  -0.00017   1.90763
   A15        1.95300   0.00000   0.00000   0.00010   0.00010   1.95310
   A16        1.88214   0.00000  -0.00002   0.00002   0.00000   1.88214
   A17        1.89117   0.00000   0.00003   0.00016   0.00019   1.89136
   A18        1.88635   0.00000  -0.00002  -0.00006  -0.00008   1.88626
   A19        1.96728  -0.00001  -0.00007  -0.00055  -0.00062   1.96666
   A20        1.94296   0.00000   0.00003   0.00008   0.00010   1.94306
   A21        1.91560   0.00000  -0.00002   0.00013   0.00011   1.91572
   A22        1.88688   0.00001   0.00006   0.00027   0.00033   1.88721
   A23        1.86874   0.00000  -0.00001   0.00002   0.00001   1.86874
   A24        1.87881   0.00000   0.00003   0.00007   0.00010   1.87891
   A25        2.14686   0.00002   0.00000  -0.00081  -0.00081   2.14605
   A26        1.99309   0.00001   0.00006   0.00040   0.00045   1.99354
   A27        2.14251  -0.00003  -0.00006   0.00038   0.00031   2.14283
   A28        1.90187  -0.00004  -0.00018  -0.00022  -0.00045   1.90142
   A29        1.92306   0.00000   0.00024   0.00065   0.00089   1.92395
   A30        1.99096   0.00006   0.00016  -0.00409  -0.00393   1.98703
   A31        1.85544   0.00002   0.00011   0.00024   0.00039   1.85583
   A32        1.91902  -0.00001  -0.00012   0.00348   0.00336   1.92237
   A33        1.86862  -0.00003  -0.00020   0.00025   0.00006   1.86868
   A34        1.58085   0.00004  -0.00047   0.00230   0.00246   1.58331
   A35        1.65993  -0.00006   0.00001   0.00411   0.00382   1.66375
   A36        1.39530  -0.00003  -0.00060  -0.00454  -0.00629   1.38901
   A37        1.65365   0.00004   0.00084   0.00504   0.00684   1.66049
   A38        2.76526   0.00002   0.00287  -0.01580  -0.01285   2.75241
   A39        1.88620  -0.00001  -0.00005   0.00237   0.00232   1.88852
   A40        1.95754  -0.00001  -0.00006  -0.00013  -0.00019   1.95735
   A41        1.87684   0.00000  -0.00008   0.00008   0.00000   1.87684
   A42        1.96221   0.00002   0.00023  -0.00118  -0.00095   1.96126
   A43        1.86529  -0.00001  -0.00004  -0.00081  -0.00084   1.86444
   A44        1.91157   0.00000  -0.00003  -0.00030  -0.00032   1.91125
   A45        1.88585  -0.00001  -0.00013  -0.00019  -0.00032   1.88553
   A46        1.88417   0.00001   0.00009   0.00025   0.00034   1.88450
   A47        1.83895   0.00000   0.00003  -0.00030  -0.00027   1.83868
   A48        1.95083  -0.00001  -0.00008  -0.00157  -0.00165   1.94918
   A49        1.96850   0.00002   0.00037   0.00369   0.00406   1.97255
   A50        1.92962  -0.00001  -0.00027  -0.00189  -0.00215   1.92747
   A51        1.95395  -0.00001  -0.00018  -0.00169  -0.00188   1.95208
   A52        1.94404  -0.00001   0.00007   0.00026   0.00034   1.94438
   A53        1.91541   0.00001   0.00007   0.00093   0.00100   1.91641
   A54        1.88800   0.00001   0.00011   0.00075   0.00085   1.88886
   A55        1.87421   0.00000  -0.00002   0.00005   0.00003   1.87424
   A56        1.88560   0.00000  -0.00004  -0.00027  -0.00032   1.88528
   A57        1.93321  -0.00001  -0.00002  -0.00053  -0.00055   1.93265
   A58        2.00688   0.00002   0.00061   0.00940   0.01082   2.01770
   A59        1.97621   0.00000   0.00094   0.01616   0.01785   1.99406
   A60        1.88624  -0.00001  -0.00009  -0.00261  -0.00303   1.88322
   A61        1.87503  -0.00002  -0.00048  -0.00476  -0.00727   1.86776
   A62        1.88204   0.00000  -0.00078  -0.01155  -0.01218   1.86986
   A63        1.82695   0.00001  -0.00037  -0.00974  -0.00983   1.81711
   A64        1.98696   0.00003  -0.00086  -0.00949  -0.01335   1.97361
   A65        1.84047   0.00002   0.00073  -0.00081   0.00074   1.84122
   A66        1.91424  -0.00002   0.00078   0.01120   0.01280   1.92704
   A67        1.93832  -0.00002  -0.00029   0.00081   0.00141   1.93973
   A68        1.92938  -0.00001  -0.00004  -0.00163  -0.00038   1.92900
   A69        1.84753   0.00001  -0.00025   0.00082  -0.00016   1.84737
   A70        2.00508   0.00001   0.00023   0.00377   0.00458   2.00966
   A71        2.14131   0.00000   0.00012   0.00065   0.00134   2.14265
   A72        2.13629  -0.00001  -0.00036  -0.00481  -0.00639   2.12990
   A73        2.00404   0.00003  -0.00043  -0.00450  -0.00618   1.99786
   A74        1.91965   0.00001  -0.00009   0.00054   0.00045   1.92010
   A75        2.97615   0.00001  -0.00107  -0.00224  -0.00383   2.97232
   A76        3.09250   0.00003   0.00057  -0.02051  -0.01991   3.07258
    D1       -1.35409   0.00003   0.00050   0.00040   0.00090  -1.35319
    D2        0.87674   0.00002   0.00055   0.00023   0.00078   0.87752
    D3        2.91322   0.00002   0.00053   0.00065   0.00119   2.91441
    D4        2.75849   0.00000   0.00006  -0.00066  -0.00060   2.75789
    D5       -1.29387  -0.00001   0.00011  -0.00083  -0.00072  -1.29459
    D6        0.74261  -0.00001   0.00009  -0.00041  -0.00032   0.74230
    D7        0.69839   0.00001   0.00037   0.00017   0.00054   0.69893
    D8        2.92923   0.00000   0.00042   0.00000   0.00042   2.92964
    D9       -1.31748   0.00000   0.00040   0.00042   0.00082  -1.31666
   D10       -2.37202  -0.00002  -0.00207  -0.00697  -0.00905  -2.38106
   D11        0.80964  -0.00002  -0.00187  -0.00605  -0.00792   0.80172
   D12       -0.15959  -0.00003  -0.00169  -0.00486  -0.00655  -0.16614
   D13        3.02207  -0.00002  -0.00148  -0.00394  -0.00542   3.01665
   D14        1.82255  -0.00002  -0.00200  -0.00671  -0.00871   1.81385
   D15       -1.27898  -0.00002  -0.00179  -0.00578  -0.00758  -1.28656
   D16       -1.38274   0.00000   0.00024   0.01513   0.01535  -1.36739
   D17        0.64669   0.00000   0.00040   0.01566   0.01606   0.66275
   D18        2.74877   0.00000   0.00043   0.01364   0.01409   2.76286
   D19        2.65293   0.00001  -0.00023   0.01335   0.01310   2.66603
   D20       -1.60083   0.00000  -0.00007   0.01389   0.01381  -1.58702
   D21        0.50125   0.00001  -0.00005   0.01187   0.01184   0.51309
   D22        0.69491   0.00000   0.00004   0.01472   0.01474   0.70966
   D23        2.72434   0.00000   0.00020   0.01526   0.01545   2.73979
   D24       -1.45676   0.00000   0.00023   0.01324   0.01348  -1.44328
   D25       -0.90345   0.00000  -0.00008  -0.00130  -0.00137  -0.90483
   D26       -2.97980   0.00000  -0.00006  -0.00119  -0.00125  -2.98105
   D27        1.21447   0.00000   0.00000  -0.00110  -0.00110   1.21337
   D28        3.13834  -0.00001  -0.00019  -0.00126  -0.00145   3.13689
   D29        1.06199  -0.00001  -0.00018  -0.00115  -0.00133   1.06066
   D30       -1.02693  -0.00001  -0.00012  -0.00106  -0.00117  -1.02810
   D31        1.08102   0.00001  -0.00008  -0.00107  -0.00114   1.07988
   D32       -0.99533   0.00000  -0.00006  -0.00096  -0.00102  -0.99635
   D33       -3.08424   0.00001   0.00000  -0.00087  -0.00087  -3.08511
   D34        0.93008   0.00001   0.00000   0.00106   0.00106   0.93114
   D35       -1.19364   0.00000  -0.00004   0.00104   0.00100  -1.19264
   D36        3.01124   0.00000  -0.00007   0.00082   0.00075   3.01199
   D37       -3.10957   0.00001   0.00010   0.00065   0.00076  -3.10881
   D38        1.04989   0.00000   0.00006   0.00064   0.00070   1.05059
   D39       -1.02840   0.00000   0.00003   0.00041   0.00044  -1.02796
   D40       -1.06369   0.00000  -0.00001   0.00029   0.00028  -1.06341
   D41        3.09578   0.00000  -0.00005   0.00027   0.00022   3.09600
   D42        1.01748   0.00000  -0.00009   0.00005  -0.00004   1.01744
   D43        3.09555   0.00001  -0.00023  -0.00135  -0.00158   3.09397
   D44       -0.00609   0.00001  -0.00003  -0.00040  -0.00042  -0.00651
   D45       -2.15362  -0.00003   0.00455  -0.01203  -0.00726  -2.16088
   D46        1.35144  -0.00004   0.00170   0.00265   0.00438   1.35582
   D47        1.98722  -0.00001   0.00477  -0.01146  -0.00640   1.98081
   D48       -0.79091  -0.00003   0.00192   0.00321   0.00524  -0.78568
   D49       -0.02136  -0.00001   0.00481  -0.01365  -0.00861  -0.02997
   D50       -2.79949  -0.00003   0.00196   0.00102   0.00303  -2.79646
   D51       -1.92140  -0.00002   0.01344   0.08625   0.09944  -1.82197
   D52        2.25055  -0.00001   0.01463   0.09193   0.10695   2.35751
   D53        0.21846  -0.00001   0.01378   0.08280   0.09627   0.31474
   D54        2.15475   0.00000   0.01330   0.08505   0.09800   2.25275
   D55        0.04352   0.00000   0.01450   0.09074   0.10552   0.14904
   D56       -1.98857   0.00000   0.01365   0.08161   0.09484  -1.89373
   D57        0.16667   0.00000   0.01346   0.08025   0.09344   0.26011
   D58       -1.94456   0.00001   0.01465   0.08594   0.10096  -1.84360
   D59        2.30653   0.00001   0.01380   0.07681   0.09028   2.39681
   D60        0.19530   0.00001   0.00908   0.09782   0.10672   0.30203
   D61       -1.93378   0.00001   0.00946   0.10308   0.11241  -1.82137
   D62        2.36721   0.00000   0.00901   0.09742   0.10628   2.47349
   D63        2.96891   0.00003   0.01198   0.08101   0.09288   3.06179
   D64        0.83982   0.00003   0.01235   0.08627   0.09857   0.93840
   D65       -1.14237   0.00002   0.01190   0.08062   0.09245  -1.04993
   D66        2.96840   0.00002  -0.00608  -0.07337  -0.07956   2.88884
   D67       -0.12409  -0.00001  -0.00665  -0.05286  -0.05965  -0.18374
   D68       -1.47303  -0.00002  -0.00524  -0.06702  -0.07177  -1.54480
   D69       -1.03584   0.00000   0.00154  -0.00644  -0.00490  -1.04074
   D70       -3.10652   0.00000   0.00156  -0.00570  -0.00414  -3.11066
   D71        0.98963   0.00000   0.00170  -0.00482  -0.00312   0.98650
   D72        3.11746   0.00000   0.00147  -0.00857  -0.00710   3.11036
   D73        1.04678   0.00000   0.00149  -0.00783  -0.00634   1.04044
   D74       -1.14026   0.00001   0.00163  -0.00695  -0.00533  -1.14559
   D75        1.04657   0.00000   0.00138  -0.00662  -0.00523   1.04133
   D76       -1.02411   0.00000   0.00141  -0.00588  -0.00447  -1.02859
   D77        3.07203   0.00000   0.00154  -0.00500  -0.00346   3.06858
   D78       -3.12502   0.00000   0.00060   0.00981   0.01041  -3.11461
   D79        1.04168   0.00000   0.00054   0.00985   0.01039   1.05207
   D80       -1.04564   0.00000   0.00050   0.00941   0.00992  -1.03572
   D81       -1.05334  -0.00001   0.00045   0.00881   0.00926  -1.04408
   D82        3.11336  -0.00001   0.00039   0.00885   0.00924   3.12260
   D83        1.02604  -0.00001   0.00035   0.00842   0.00877   1.03481
   D84        1.15503   0.00001   0.00066   0.01102   0.01168   1.16672
   D85       -0.96146   0.00000   0.00060   0.01106   0.01166  -0.94979
   D86       -3.04877   0.00000   0.00057   0.01062   0.01119  -3.03758
   D87       -3.13661   0.00000   0.00338   0.00257   0.00549  -3.13112
   D88        0.98182   0.00001   0.00272  -0.01245  -0.00924   0.97258
   D89       -1.03356   0.00000   0.00271  -0.00801  -0.00533  -1.03889
   D90        1.09329   0.00000   0.00332   0.00103   0.00389   1.09718
   D91       -1.07146   0.00001   0.00267  -0.01400  -0.01084  -1.08230
   D92       -3.08684   0.00000   0.00265  -0.00955  -0.00693  -3.09378
   D93       -1.10520   0.00001   0.00336   0.00178   0.00468  -1.10053
   D94        3.01323   0.00001   0.00271  -0.01325  -0.01005   3.00317
   D95        0.99785   0.00000   0.00269  -0.00880  -0.00614   0.99170
   D96       -3.10084   0.00000   0.00113   0.01485   0.01597  -3.08487
   D97        0.00740   0.00000   0.00050   0.00214   0.00266   0.01006
   D98       -2.44234  -0.00002  -0.01116  -0.14489  -0.15603  -2.59837
   D99       -0.36827   0.00001  -0.01101  -0.15183  -0.16312  -0.53139
   D100       1.67710   0.00000  -0.01152  -0.15134  -0.16268   1.51442
   D101      -0.22506  -0.00001  -0.00984  -0.12028  -0.12997  -0.35503
   D102       1.84901   0.00002  -0.00969  -0.12722  -0.13705   1.71196
   D103      -2.38881   0.00000  -0.01020  -0.12673  -0.13662  -2.52543
   D104       1.73549  -0.00001  -0.01086  -0.13920  -0.15018   1.58531
   D105      -2.47362   0.00002  -0.01071  -0.14614  -0.15727  -2.63089
   D106      -0.42826   0.00001  -0.01122  -0.14565  -0.15683  -0.58509
   D107      -0.80622   0.00002   0.00520   0.09163   0.09691  -0.70931
   D108       2.36861   0.00002   0.00581   0.10419   0.10995   2.47856
   D109      -3.04135   0.00000   0.00408   0.07118   0.07509  -2.96626
   D110       0.13348   0.00000   0.00469   0.08373   0.08814   0.22162
   D111       1.24415   0.00001   0.00534   0.09083   0.09631   1.34046
   D112      -1.86420   0.00001   0.00596   0.10338   0.10935  -1.75485
   D113      -3.08032   0.00001   0.00344   0.00856   0.01209  -3.06823
   D114       0.02544   0.00001   0.00278  -0.00493  -0.00191   0.02353
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.497076     0.001800     NO 
 RMS     Displacement     0.130091     0.001200     NO 
 Predicted change in Energy=-2.759378D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 06:18:27 2021, MaxMem=  4294967296 cpu:        18.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.836014    0.173245   -0.050288
      2          6           0       -4.009468   -0.400940    0.771360
      3          6           0       -5.358879   -0.232070    0.081522
      4          1           0       -5.519692    0.798717   -0.220709
      5          1           0       -6.151171   -0.503614    0.771905
      6          1           0       -5.446280   -0.862342   -0.795022
      7          6           0       -3.776767   -1.844737    1.205848
      8          1           0       -2.833517   -1.978141    1.728701
      9          1           0       -3.790286   -2.520347    0.355356
     10          1           0       -4.563846   -2.154820    1.884829
     11          6           0       -2.362148   -0.676639   -1.211640
     12          8           0       -1.194665   -0.864573   -1.454591
     13          7           0       -1.661673    0.482910    0.785176
     14          1           0       -1.822113    1.355025    1.264929
     15          1           0       -1.548291   -0.219399    1.502700
     16         29           0        0.078017    0.564555   -0.246400
     17          1           0        4.409898   -1.874687   -0.413195
     18          1           0        4.290821   -0.069461    1.292304
     19          1           0        4.393508    1.147404    0.024407
     20          6           0        4.645266    0.122092    0.283883
     21          6           0        4.092310   -0.883328   -0.720552
     22          1           0        4.370238    0.360202   -2.484563
     23          6           0        4.630354   -0.631157   -2.123922
     24          1           0        4.248748   -1.360985   -2.831751
     25          8           0        2.550567   -2.335668    1.178282
     26          6           0        2.557051   -0.934735   -0.735927
     27          1           0        5.727952    0.059279    0.300593
     28          7           0        1.883240    0.308697   -1.141522
     29          6           0        1.937847   -1.366525    0.571746
     30          8           0        0.910908   -0.871029    0.993720
     31          1           0        2.076796   -2.592505    1.974237
     32          1           0        5.712871   -0.701151   -2.120550
     33         17           0       -0.294028    2.642101   -1.125834
     34          1           0       -4.031801    0.219302    1.665083
     35          1           0       -3.155174    1.108361   -0.502666
     36          8           0       -3.325395   -1.150021   -1.957931
     37          1           0       -2.957624   -1.641671   -2.696577
     38          1           0        2.255456   -1.706973   -1.439950
     39          1           0        2.428675    1.118730   -0.885088
     40          1           0        1.787197    0.347707   -2.143681
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543304   0.000000
     3  C    2.558614   1.524895   0.000000
     4  H    2.760867   2.168907   1.086151   0.000000
     5  H    3.482012   2.144163   1.085399   1.755026   0.000000
     6  H    2.905264   2.175057   1.083149   1.759074   1.755225
     7  C    2.556393   1.525608   2.523467   3.472852   2.761288
     8  H    2.791643   2.187904   3.484167   4.327433   3.754533
     9  H    2.886281   2.170941   2.787774   3.786671   3.132810
    10  H    3.485681   2.150174   2.753356   3.751042   2.546504
    11  C    1.515121   2.592675   3.293980   3.623355   4.280313
    12  O    2.396489   3.618415   4.483345   4.795295   5.445597
    13  N    1.474100   2.508689   3.830883   3.999482   4.596629
    14  H    2.038233   2.848077   4.053152   4.023517   4.736914
    15  H    2.055279   2.573947   4.067000   4.447328   4.669191
    16  Cu   2.946720   4.321522   5.504724   5.602664   6.401618
    17  H    7.538498   8.629068   9.918263  10.284984  10.715431
    18  H    7.256255   8.323224   9.726724   9.964392  10.463962
    19  H    7.295241   8.577022   9.849632   9.922358  10.699292
    20  C    7.488914   8.684216  10.012457  10.199941  10.825558
    21  C    7.040403   8.252109   9.507494   9.770860  10.358596
    22  H    7.608594   9.022186  10.079251  10.155197  11.047660
    23  C    7.790614   9.114943  10.237580  10.425459  11.164379
    24  H    7.764293   9.061028  10.102877  10.339452  11.039916
    25  O    6.067890   6.851483   8.257563   8.769870   8.901787
    26  C    5.548231   6.758404   7.988987   8.276720   8.848308
    27  H    8.571908   9.759650  11.092822  11.283972  11.901787
    28  N    4.845668   6.235921   7.364548   7.476057   8.298965
    29  C    5.054460   6.028495   7.400643   7.805840   8.137376
    30  O    4.027391   4.947779   6.367935   6.753925   7.075107
    31  H    5.990307   6.579702   8.027659   8.603767   8.573711
    32  H    8.839343  10.147765  11.298354  11.490407  12.213140
    33  Cl   3.703207   5.163713   5.947376   5.614702   6.913976
    34  H    2.091537   1.088090   2.114838   2.470983   2.410831
    35  H    1.086716   2.151964   2.644683   2.401317   3.633042
    36  O    2.372684   2.911719   3.022757   3.410345   3.981815
    37  H    3.211161   3.830454   3.933298   4.318519   4.850184
    38  H    5.602629   6.770885   7.903690   8.259416   8.775634
    39  H    5.413666   6.819304   7.962726   7.982503   8.887710
    40  H    5.078072   6.531406   7.506935   7.569139   8.499593
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784934   0.000000
     8  H    3.800094   1.086689   0.000000
     9  H    2.610491   1.086263   1.759395   0.000000
    10  H    3.103352   1.084740   1.746319   1.752511   0.000000
    11  C    3.117680   3.034773   3.249877   2.809682   4.076839
    12  O    4.302473   3.834828   3.749562   3.571378   4.916080
    13  N    4.316247   3.173095   2.884481   3.706115   4.073017
    14  H    4.721727   3.750019   3.513974   4.440668   4.496709
    15  H    4.570254   2.774157   2.189990   3.411348   3.603533
    16  Cu   5.731918   4.772114   4.340894   4.984225   5.786539
    17  H    9.915386   8.345278   7.554169   8.261389   9.267549
    18  H    9.989832   8.261057   7.388484   8.496411   9.116191
    19  H   10.076308   8.780780   8.056273   8.974207   9.726255
    20  C   10.196688   8.697647   7.901308   8.840029   9.620556
    21  C    9.538904   8.158290   7.427283   8.122360   9.128732
    22  H   10.035596   9.211654   8.666806   9.108065  10.258400
    23  C   10.166513   9.123586   8.506847   8.979033  10.145194
    24  H    9.919198   8.996950   8.446128   8.725127  10.026870
    25  O    8.367448   6.346411   5.423942   6.396697   7.151698
    26  C    8.003877   6.686991   6.018415   6.632778   7.685320
    27  H   11.265577   9.735730   8.915679   9.861760  10.645804
    28  N    7.430563   6.494852   5.976253   6.514064   7.536089
    29  C    7.526460   5.769539   4.947579   5.847190   6.679641
    30  O    6.604053   4.792431   3.973236   5.022845   5.693428
    31  H    8.201155   5.950948   4.954686   6.086759   6.655651
    32  H   11.238757  10.120570   9.459819   9.987470  11.125067
    33  Cl   6.239893   6.139864   5.995332   6.408479   7.092665
    34  H    3.036910   2.129835   2.503735   3.046209   2.442911
    35  H    3.036167   3.467880   3.822167   3.782471   4.281687
    36  O    2.435831   3.270453   3.810379   2.728591   4.160552
    37  H    3.227488   3.992637   4.439786   3.283244   4.881860
    38  H    7.774708   6.588394   6.000961   6.358907   7.599843
    39  H    8.120818   7.187605   6.641775   7.311433   8.202678
    40  H    7.456963   6.854477   6.461882   6.751240   7.926367
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207212   0.000000
    13  N    2.412985   2.655252   0.000000
    14  H    3.248491   3.565963   1.008211   0.000000
    15  H    2.870378   3.047436   1.010412   1.615650   0.000000
    16  Cu   2.902871   2.263151   2.024188   2.553322   2.513725
    17  H    6.923398   5.789297   6.622561   7.217000   6.473843
    18  H    7.134452   6.186129   5.999540   6.276773   5.844825
    19  H    7.105901   6.120716   6.138854   6.341604   6.273633
    20  C    7.209605   6.172567   6.337109   6.656543   6.321572
    21  C    6.476412   5.337721   6.102634   6.628179   6.099183
    22  H    6.929675   5.790428   6.862230   7.307090   7.159831
    23  C    7.051909   5.867992   7.020940   7.554043   7.176182
    24  H    6.840836   5.636820   7.170438   7.811201   7.327779
    25  O    5.709543   4.808628   5.083491   5.722679   4.624336
    26  C    4.948883   3.820573   4.703308   5.331370   4.730432
    27  H    8.263059   7.201167   7.417603   7.720905   7.380138
    28  N    4.358799   3.308788   4.038431   4.540424   4.364195
    29  C    4.705993   3.764390   4.052469   4.693041   3.786255
    30  O    3.951493   3.229196   2.914586   3.535290   2.594483
    31  H    5.790042   5.044311   4.984796   5.593532   4.358353
    32  H    8.126048   6.941488   8.014308   8.512656   8.129237
    33  Cl   3.911332   3.635380   3.191319   3.115663   4.082958
    34  H    3.444704   4.353905   2.541896   2.516488   2.527182
    35  H    2.077922   2.939766   2.068883   2.227620   2.892492
    36  O    1.307243   2.207905   3.599871   4.349936   4.000015
    37  H    1.868399   2.292256   4.279713   5.095400   4.652204
    38  H    4.736664   3.551505   5.009059   5.772242   5.033940
    39  H    5.126595   4.169703   4.463742   4.769445   4.827875
    40  H    4.374363   3.291804   4.526720   5.065613   4.974252
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.974225   0.000000
    18  H    4.529603   2.486312   0.000000
    19  H    4.363085   3.053654   1.760360   0.000000
    20  C    4.619170   2.128014   1.085926   1.087187   0.000000
    21  C    4.293685   1.085414   2.180224   2.183932   1.524965
    22  H    4.845027   3.047436   3.802057   2.629670   2.792245
    23  C    5.067404   2.126395   3.478704   2.799053   2.522922
    24  H    5.271313   2.477755   4.321763   3.804026   3.473315
    25  O    4.068724   2.490464   2.859577   4.106050   3.350864
    26  C    2.938217   2.102547   2.805063   2.878539   2.552946
    27  H    5.698795   2.446832   1.750831   1.743857   1.084636
    28  N    2.031142   3.417838   3.444264   2.892104   3.113741
    29  C    2.803105   2.709128   2.781738   3.556640   3.103056
    30  O    2.071837   3.902521   3.486471   4.140307   3.928815
    31  H    4.346651   3.414448   3.425302   4.812059   4.101630
    32  H    6.071740   2.447445   3.750843   3.123895   2.756594
    33  Cl   2.286486   6.560193   5.849854   5.052738   5.721395
    34  H    4.545721   8.942388   8.335970   8.633598   8.786845
    35  H    3.288605   8.132459   7.749325   7.567161   7.901788
    36  O    4.177598   7.921244   8.350952   8.293931   8.377078
    37  H    4.481732   7.716768   8.421578   8.319966   8.354516
    38  H    3.365359   2.392482   3.780128   3.855266   3.468179
    39  H    2.498124   3.620562   3.101680   2.165310   2.696860
    40  H    2.562810   3.848659   4.271786   3.483242   3.756664
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.176085   0.000000
    23  C    1.523985   1.086515   0.000000
    24  H    2.170205   1.760052   1.085953   0.000000
    25  O    2.844615   4.898504   4.258570   4.462531   0.000000
    26  C    1.536196   2.832355   2.513419   2.726904   2.372098
    27  H    2.146292   3.113043   2.749490   3.743898   4.074541
    28  N    2.545216   2.826936   3.065138   3.352662   3.580430
    29  C    2.558364   4.270730   3.880333   4.113889   1.297132
    30  O    3.613890   5.057801   4.859168   5.100536   2.206289
    31  H    3.774318   5.818871   5.211761   5.415860   0.961233
    32  H    2.149279   1.749754   1.084782   1.756372   4.853256
    33  Cl   5.642061   5.367362   5.996660   6.290601   6.178904
    34  H    8.538632   9.371962   9.492775   9.554388   7.077600
    35  H    7.519330   7.817895   8.140568   8.144960   6.873311
    36  O    7.524931   7.860082   7.974379   7.627301   6.765244
    37  H    7.360797   7.599342   7.676359   7.213103   6.770254
    38  H    2.137745   3.136356   2.695429   2.455612   2.708779
    39  H    2.608253   2.627423   3.073142   3.640213   4.025570
    40  H    2.975616   2.605466   3.007010   3.074460   4.338050
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480955   0.000000
    28  N    1.471275   4.113844   0.000000
    29  C    1.509922   4.058489   2.396797   0.000000
    30  O    2.388624   4.954777   2.626108   1.215805   0.000000
    31  H    3.213073   4.812898   4.261735   1.867971   2.298737
    32  H    3.454119   2.537797   4.079750   4.684227   5.725940
    33  Cl   4.590690   6.705960   3.191476   4.892047   4.276267
    34  H    7.107013   9.855974   6.547728   6.272713   5.105871
    35  H    6.071093   8.980853   5.141325   5.763531   4.763421
    36  O    6.011890   9.408849   5.470308   5.843617   5.170720
    37  H    5.895384   9.344276   5.445742   5.892646   5.401640
    38  H    1.087639   4.267009   2.071359   2.064873   2.903336
    39  H    2.062874   3.662445   1.009659   2.922288   3.129326
    40  H    2.054046   4.646204   1.007507   3.214783   3.478001
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.793577   0.000000
    33  Cl   6.529345   6.946195   0.000000
    34  H    6.731775  10.494612   5.256436   0.000000
    35  H    6.870588   9.194243   3.305579   2.501607   0.000000
    36  O    6.835670   9.050866   4.925623   3.937040   2.692036
    37  H    6.932963   8.740358   5.283245   4.862217   3.523485
    38  H    3.531680   3.664507   5.051037   7.271958   6.170861
    39  H    4.698172   3.952755   3.129174   7.003578   5.596939
    40  H    5.068133   4.063441   3.260637   6.955855   5.262942
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960507   0.000000
    38  H    5.632442   5.362796   0.000000
    39  H    6.277544   6.317716   2.884870   0.000000
    40  H    5.330694   5.174616   2.221760   1.609356   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.26D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.778963    0.212391   -0.205801
      2          6           0        3.993914   -0.660404   -0.585159
      3          6           0        5.298608   -0.165143    0.029491
      4          1           0        5.455363    0.889501   -0.177583
      5          1           0        6.129407   -0.715507   -0.400583
      6          1           0        5.319859   -0.309052    1.102827
      7          6           0        3.767631   -2.142977   -0.305421
      8          1           0        2.858018   -2.521801   -0.763666
      9          1           0        3.716144   -2.340374    0.761514
     10          1           0        4.591908   -2.722110   -0.707707
     11          6           0        2.218516   -0.001226    1.185550
     12          8           0        1.035100   -0.072734    1.413088
     13          7           0        1.665617    0.074296   -1.162022
     14          1           0        1.869848    0.622020   -1.983470
     15          1           0        1.587896   -0.884310   -1.471809
     16         29           0       -0.135339    0.601180   -0.402887
     17          1           0       -4.505680   -1.546877    0.611453
     18          1           0       -4.249697   -0.750867   -1.730040
     19          1           0       -4.415103    0.916644   -1.190674
     20          6           0       -4.665269   -0.114632   -0.954321
     21          6           0       -4.193424   -0.522021    0.437410
     22          1           0       -4.565174    1.398817    1.390053
     23          6           0       -4.816659    0.349929    1.520835
     24          1           0       -4.492519    0.043892    2.511072
     25          8           0       -2.555138   -2.669347   -0.455252
     26          6           0       -2.663292   -0.534529    0.573196
     27          1           0       -5.745474   -0.196038   -1.008773
     28          7           0       -1.998062    0.764944    0.390198
     29          6           0       -1.967965   -1.518837   -0.336487
     30          8           0       -0.908587   -1.262077   -0.874979
     31          1           0       -2.035154   -3.261572   -1.005575
     32          1           0       -5.897661    0.268440    1.481510
     33         17           0        0.211047    2.854395   -0.579106
     34          1           0        4.083109   -0.531575   -1.661907
     35          1           0        3.082609    1.255635   -0.225621
     36          8           0        3.124465   -0.053052    2.126536
     37          1           0        2.702517   -0.146854    2.984286
     38          1           0       -2.419390   -0.881137    1.574862
     39          1           0       -2.513466    1.350799   -0.250539
     40          1           0       -1.966055    1.271081    1.260757
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5805109      0.1828976      0.1637547
 Leave Link  202 at Wed Aug  4 06:18:28 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.5071028934 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2743
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       5.91%
 GePol: Cavity surface area                          =    371.786 Ang**2
 GePol: Cavity volume                                =    402.014 Ang**3
 Leave Link  301 at Wed Aug  4 06:18:28 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.34D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 06:18:30 2021, MaxMem=  4294967296 cpu:        37.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 06:18:31 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999918   -0.012653    0.000341    0.001896 Ang=  -1.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76221946054    
 Leave Link  401 at Wed Aug  4 06:18:39 2021, MaxMem=  4294967296 cpu:       131.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22572147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2740.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.31D-15 for   1948    551.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2740.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.28D-12 for   2703   2363.
 E= -2905.07105187321    
 DIIS: error= 4.64D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07105187321     IErMin= 1 ErrMin= 4.64D-03
 ErrMax= 4.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.76D-03 MaxDP=7.31D-01              OVMax= 2.94D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.74D-03    CP:  9.88D-01
 E= -2905.10830182702     Delta-E=       -0.037249953807 Rises=F Damp=F
 DIIS: error= 6.54D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10830182702     IErMin= 2 ErrMin= 6.54D-04
 ErrMax= 6.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 1.11D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.54D-03
 Coeff-Com: -0.932D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.926D-01 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.04D-04 MaxDP=8.46D-02 DE=-3.72D-02 OVMax= 7.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.28D-04    CP:  9.83D-01  1.08D+00
 E= -2905.10934759909     Delta-E=       -0.001045772075 Rises=F Damp=F
 DIIS: error= 3.42D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10934759909     IErMin= 3 ErrMin= 3.42D-04
 ErrMax= 3.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-04 BMatP= 2.45D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03
 Coeff-Com: -0.479D-01 0.428D+00 0.620D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.477D-01 0.427D+00 0.621D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.08D-05 MaxDP=8.28D-03 DE=-1.05D-03 OVMax= 2.51D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.60D-05    CP:  9.83D-01  1.08D+00  9.18D-01
 E= -2905.10948900831     Delta-E=       -0.000141409214 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10948900831     IErMin= 4 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 8.41D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com: -0.377D-02-0.172D-01 0.272D+00 0.749D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.376D-02-0.172D-01 0.272D+00 0.749D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=6.24D-03 DE=-1.41D-04 OVMax= 1.74D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.22D-05    CP:  9.83D-01  1.08D+00  9.84D-01  1.09D+00
 E= -2905.10951759806     Delta-E=       -0.000028589748 Rises=F Damp=F
 DIIS: error= 9.92D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10951759806     IErMin= 5 ErrMin= 9.92D-05
 ErrMax= 9.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-02-0.439D-01 0.102D+00 0.416D+00 0.524D+00
 Coeff:      0.163D-02-0.439D-01 0.102D+00 0.416D+00 0.524D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=2.40D-03 DE=-2.86D-05 OVMax= 1.10D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.91D-06    CP:  9.83D-01  1.08D+00  9.97D-01  1.08D+00  8.67D-01
 E= -2905.10952409953     Delta-E=       -0.000006501471 Rises=F Damp=F
 DIIS: error= 8.86D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10952409953     IErMin= 6 ErrMin= 8.86D-05
 ErrMax= 8.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 2.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.163D-01 0.716D-02 0.778D-01 0.207D+00 0.723D+00
 Coeff:      0.115D-02-0.163D-01 0.716D-02 0.778D-01 0.207D+00 0.723D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=1.96D-03 DE=-6.50D-06 OVMax= 1.32D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.56D-06    CP:  9.83D-01  1.08D+00  1.00D+00  1.09D+00  9.26D-01
                    CP:  1.22D+00
 E= -2905.10952826566     Delta-E=       -0.000004166128 Rises=F Damp=F
 DIIS: error= 8.11D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10952826566     IErMin= 7 ErrMin= 8.11D-05
 ErrMax= 8.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 4.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-03 0.138D-01-0.441D-01-0.164D+00-0.166D+00 0.271D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.289D-03 0.138D-01-0.441D-01-0.164D+00-0.166D+00 0.271D+00
 Coeff:      0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.33D-06 MaxDP=7.90D-04 DE=-4.17D-06 OVMax= 2.25D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.60D-06    CP:  9.83D-01  1.08D+00  1.01D+00  1.11D+00  1.03D+00
                    CP:  1.65D+00  1.49D+00
 E= -2905.10953421283     Delta-E=       -0.000005947177 Rises=F Damp=F
 DIIS: error= 6.81D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10953421283     IErMin= 8 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 3.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-02 0.238D-01-0.274D-01-0.155D+00-0.280D+00-0.647D+00
 Coeff-Com:  0.569D+00 0.152D+01
 Coeff:     -0.133D-02 0.238D-01-0.274D-01-0.155D+00-0.280D+00-0.647D+00
 Coeff:      0.569D+00 0.152D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.52D-03 DE=-5.95D-06 OVMax= 4.14D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.03D-06    CP:  9.83D-01  1.08D+00  1.00D+00  1.12D+00  1.14D+00
                    CP:  2.15D+00  2.38D+00  2.22D+00
 E= -2905.10954226350     Delta-E=       -0.000008050667 Rises=F Damp=F
 DIIS: error= 4.30D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10954226350     IErMin= 9 ErrMin= 4.30D-05
 ErrMax= 4.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-07 BMatP= 2.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-03-0.126D-02 0.246D-01 0.713D-01 0.187D-01-0.489D+00
 Coeff-Com: -0.717D+00 0.603D+00 0.149D+01
 Coeff:     -0.331D-03-0.126D-02 0.246D-01 0.713D-01 0.187D-01-0.489D+00
 Coeff:     -0.717D+00 0.603D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.35D-03 DE=-8.05D-06 OVMax= 4.85D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.49D-06    CP:  9.83D-01  1.08D+00  1.00D+00  1.12D+00  1.20D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2905.10954694896     Delta-E=       -0.000004685457 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10954694896     IErMin=10 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 8.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-03-0.717D-02 0.148D-01 0.621D-01 0.759D-01 0.470D-01
 Coeff-Com: -0.372D+00-0.239D+00 0.425D+00 0.993D+00
 Coeff:      0.280D-03-0.717D-02 0.148D-01 0.621D-01 0.759D-01 0.470D-01
 Coeff:     -0.372D+00-0.239D+00 0.425D+00 0.993D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=4.78D-04 DE=-4.69D-06 OVMax= 1.58D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  9.83D-01  1.08D+00  1.01D+00  1.11D+00  1.19D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  2.47D+00  1.52D+00
 E= -2905.10954736406     Delta-E=       -0.000000415107 Rises=F Damp=F
 DIIS: error= 3.78D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10954736406     IErMin=11 ErrMin= 3.78D-06
 ErrMax= 3.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.179D-02 0.128D-02 0.805D-02 0.189D-01 0.659D-01
 Coeff-Com: -0.766D-02-0.144D+00-0.530D-01 0.266D+00 0.846D+00
 Coeff:      0.114D-03-0.179D-02 0.128D-02 0.805D-02 0.189D-01 0.659D-01
 Coeff:     -0.766D-02-0.144D+00-0.530D-01 0.266D+00 0.846D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.43D-07 MaxDP=7.59D-05 DE=-4.15D-07 OVMax= 1.86D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.13D-07    CP:  9.83D-01  1.08D+00  1.01D+00  1.11D+00  1.19D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  2.59D+00  1.56D+00
                    CP:  9.94D-01
 E= -2905.10954738133     Delta-E=       -0.000000017265 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10954738133     IErMin=12 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.772D-03-0.252D-02-0.952D-02-0.865D-02 0.182D-01
 Coeff-Com:  0.726D-01-0.809D-02-0.110D+00-0.994D-01 0.357D+00 0.790D+00
 Coeff:     -0.132D-04 0.772D-03-0.252D-02-0.952D-02-0.865D-02 0.182D-01
 Coeff:      0.726D-01-0.809D-02-0.110D+00-0.994D-01 0.357D+00 0.790D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=6.99D-05 DE=-1.73D-08 OVMax= 3.79D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  2.60D+00  1.58D+00
                    CP:  1.01D+00  1.29D+00
 E= -2905.10954738680     Delta-E=       -0.000000005472 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10954738680     IErMin=13 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 6.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-04 0.510D-03-0.960D-03-0.388D-02-0.591D-02-0.398D-02
 Coeff-Com:  0.177D-01 0.227D-01-0.207D-01-0.701D-01-0.259D-01 0.243D+00
 Coeff-Com:  0.848D+00
 Coeff:     -0.221D-04 0.510D-03-0.960D-03-0.388D-02-0.591D-02-0.398D-02
 Coeff:      0.177D-01 0.227D-01-0.207D-01-0.701D-01-0.259D-01 0.243D+00
 Coeff:      0.848D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.07D-05 DE=-5.47D-09 OVMax= 3.02D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.83D-01  1.08D+00  1.01D+00  1.11D+00  1.18D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.60D+00  1.58D+00
                    CP:  1.03D+00  1.45D+00  1.18D+00
 E= -2905.10954739006     Delta-E=       -0.000000003258 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10954739006     IErMin=14 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-05-0.279D-03 0.101D-02 0.380D-02 0.326D-02-0.974D-02
 Coeff-Com: -0.308D-01 0.701D-02 0.500D-01 0.327D-01-0.177D+00-0.329D+00
 Coeff-Com:  0.161D+00 0.129D+01
 Coeff:      0.263D-05-0.279D-03 0.101D-02 0.380D-02 0.326D-02-0.974D-02
 Coeff:     -0.308D-01 0.701D-02 0.500D-01 0.327D-01-0.177D+00-0.329D+00
 Coeff:      0.161D+00 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=2.35D-05 DE=-3.26D-09 OVMax= 4.96D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.18D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.59D+00  1.58D+00
                    CP:  1.03D+00  1.59D+00  1.59D+00  1.89D+00
 E= -2905.10954739451     Delta-E=       -0.000000004451 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10954739451     IErMin=15 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-04-0.839D-03 0.190D-02 0.723D-02 0.976D-02-0.145D-02
 Coeff-Com: -0.384D-01-0.278D-01 0.566D-01 0.111D+00-0.751D-01-0.505D+00
 Coeff-Com: -0.103D+01 0.733D+00 0.176D+01
 Coeff:      0.308D-04-0.839D-03 0.190D-02 0.723D-02 0.976D-02-0.145D-02
 Coeff:     -0.384D-01-0.278D-01 0.566D-01 0.111D+00-0.751D-01-0.505D+00
 Coeff:     -0.103D+01 0.733D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.53D-07 MaxDP=7.50D-05 DE=-4.45D-09 OVMax= 1.07D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.59D+00  1.58D+00
                    CP:  1.02D+00  1.84D+00  2.38D+00  3.00D+00  2.70D+00
 E= -2905.10954740113     Delta-E=       -0.000000006622 Rises=F Damp=F
 DIIS: error= 9.94D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10954740113     IErMin=16 ErrMin= 9.94D-07
 ErrMax= 9.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-05 0.514D-04-0.314D-03-0.127D-02-0.122D-02 0.718D-02
 Coeff-Com:  0.118D-01-0.766D-02-0.229D-01-0.150D-02 0.940D-01 0.141D+00
 Coeff-Com: -0.263D+00-0.789D+00 0.260D+00 0.157D+01
 Coeff:      0.262D-05 0.514D-04-0.314D-03-0.127D-02-0.122D-02 0.718D-02
 Coeff:      0.118D-01-0.766D-02-0.229D-01-0.150D-02 0.940D-01 0.141D+00
 Coeff:     -0.263D+00-0.789D+00 0.260D+00 0.157D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.70D-07 MaxDP=4.94D-05 DE=-6.62D-09 OVMax= 9.89D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.58D+00  1.58D+00
                    CP:  1.01D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00
 E= -2905.10954740383     Delta-E=       -0.000000002702 Rises=F Damp=F
 DIIS: error= 2.50D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10954740383     IErMin=17 ErrMin= 2.50D-07
 ErrMax= 2.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 4.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-05 0.184D-03-0.491D-03-0.184D-02-0.228D-02 0.230D-02
 Coeff-Com:  0.115D-01 0.291D-02-0.182D-01-0.224D-01 0.473D-01 0.151D+00
 Coeff-Com:  0.129D+00-0.426D+00-0.294D+00 0.550D+00 0.871D+00
 Coeff:     -0.521D-05 0.184D-03-0.491D-03-0.184D-02-0.228D-02 0.230D-02
 Coeff:      0.115D-01 0.291D-02-0.182D-01-0.224D-01 0.473D-01 0.151D+00
 Coeff:      0.129D+00-0.426D+00-0.294D+00 0.550D+00 0.871D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.49D-05 DE=-2.70D-09 OVMax= 2.53D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.79D-08    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.58D+00  1.59D+00
                    CP:  1.01D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  1.29D+00
 E= -2905.10954740408     Delta-E=       -0.000000000249 Rises=F Damp=F
 DIIS: error= 7.92D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10954740408     IErMin=18 ErrMin= 7.92D-08
 ErrMax= 7.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 7.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.898D-06 0.122D-04-0.192D-04-0.270D-04 0.120D-03-0.120D-02
 Coeff-Com:  0.121D-03 0.897D-03 0.156D-02-0.251D-02-0.720D-02-0.377D-02
 Coeff-Com:  0.630D-01 0.817D-01-0.853D-01-0.216D+00 0.113D+00 0.105D+01
 Coeff:     -0.898D-06 0.122D-04-0.192D-04-0.270D-04 0.120D-03-0.120D-02
 Coeff:      0.121D-03 0.897D-03 0.156D-02-0.251D-02-0.720D-02-0.377D-02
 Coeff:      0.630D-01 0.817D-01-0.853D-01-0.216D+00 0.113D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=1.47D-05 DE=-2.49D-10 OVMax= 5.83D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.58D+00  1.59D+00
                    CP:  1.00D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.35D+00  1.36D+00
 E= -2905.10954740398     Delta-E=        0.000000000097 Rises=F Damp=F
 DIIS: error= 5.50D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10954740408     IErMin=19 ErrMin= 5.50D-08
 ErrMax= 5.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 1.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-06-0.342D-04 0.945D-04 0.354D-03 0.450D-03-0.529D-03
 Coeff-Com: -0.228D-02-0.438D-03 0.370D-02 0.429D-02-0.115D-01-0.317D-01
 Coeff-Com: -0.166D-01 0.100D+00 0.500D-01-0.144D+00-0.183D+00 0.118D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.867D-06-0.342D-04 0.945D-04 0.354D-03 0.450D-03-0.529D-03
 Coeff:     -0.228D-02-0.438D-03 0.370D-02 0.429D-02-0.115D-01-0.317D-01
 Coeff:     -0.166D-01 0.100D+00 0.500D-01-0.144D+00-0.183D+00 0.118D+00
 Coeff:      0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=4.66D-06 DE= 9.73D-11 OVMax= 1.58D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  9.83D-01  1.08D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  2.58D+00  1.59D+00
                    CP:  1.00D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00  1.38D+00  1.55D+00  1.32D+00
 E= -2905.10954740411     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 4.65D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10954740411     IErMin=20 ErrMin= 4.65D-08
 ErrMax= 4.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 3.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-06-0.905D-05 0.247D-04 0.789D-04 0.607D-04 0.962D-04
 Coeff-Com: -0.534D-03-0.202D-03 0.541D-03 0.135D-02-0.174D-02-0.639D-02
 Coeff-Com: -0.137D-01 0.807D-02 0.248D-01 0.584D-02-0.588D-01-0.157D+00
 Coeff-Com:  0.248D+00 0.950D+00
 Coeff:      0.317D-06-0.905D-05 0.247D-04 0.789D-04 0.607D-04 0.962D-04
 Coeff:     -0.534D-03-0.202D-03 0.541D-03 0.135D-02-0.174D-02-0.639D-02
 Coeff:     -0.137D-01 0.807D-02 0.248D-01 0.584D-02-0.588D-01-0.157D+00
 Coeff:      0.248D+00 0.950D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.47D-09 MaxDP=1.31D-06 DE=-1.26D-10 OVMax= 5.82D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10954740406     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 4.05D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10954740411     IErMin=20 ErrMin= 4.05D-08
 ErrMax= 4.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.690D-05-0.236D-04-0.871D-04-0.115D-03 0.207D-03 0.588D-03
 Coeff-Com:  0.188D-04-0.103D-02-0.958D-03 0.357D-02 0.890D-02 0.103D-02
 Coeff-Com: -0.309D-01-0.101D-01 0.489D-01 0.483D-01-0.732D-01-0.338D+00
 Coeff-Com:  0.169D+00 0.117D+01
 Coeff:      0.690D-05-0.236D-04-0.871D-04-0.115D-03 0.207D-03 0.588D-03
 Coeff:      0.188D-04-0.103D-02-0.958D-03 0.357D-02 0.890D-02 0.103D-02
 Coeff:     -0.309D-01-0.101D-01 0.489D-01 0.483D-01-0.732D-01-0.338D+00
 Coeff:      0.169D+00 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=2.65D-06 DE= 4.55D-11 OVMax= 6.96D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00
 E= -2905.10954740403     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10954740411     IErMin=20 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 5.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-05 0.307D-05 0.225D-04-0.653D-04 0.146D-04 0.347D-05
 Coeff-Com:  0.771D-04-0.187D-03 0.345D-03 0.756D-03 0.307D-02 0.183D-02
 Coeff-Com: -0.686D-02-0.901D-02 0.208D-01 0.823D-01-0.901D-01-0.498D+00
 Coeff-Com: -0.507D-01 0.155D+01
 Coeff:     -0.246D-05 0.307D-05 0.225D-04-0.653D-04 0.146D-04 0.347D-05
 Coeff:      0.771D-04-0.187D-03 0.345D-03 0.756D-03 0.307D-02 0.183D-02
 Coeff:     -0.686D-02-0.901D-02 0.208D-01 0.823D-01-0.901D-01-0.498D+00
 Coeff:     -0.507D-01 0.155D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.02D-09 MaxDP=1.54D-06 DE= 3.00D-11 OVMax= 8.60D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.26D-09    CP:  1.00D+00  1.39D+00
 E= -2905.10954740419     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 2.30D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10954740419     IErMin=20 ErrMin= 2.30D-08
 ErrMax= 2.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 3.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-06 0.123D-04-0.551D-04-0.135D-04 0.280D-05 0.136D-03
 Coeff-Com:  0.797D-04-0.864D-03-0.188D-02 0.107D-02 0.920D-02 0.152D-02
 Coeff-Com: -0.172D-01-0.167D-01 0.329D-01 0.145D+00-0.103D+00-0.589D+00
 Coeff-Com:  0.655D-01 0.147D+01
 Coeff:      0.476D-06 0.123D-04-0.551D-04-0.135D-04 0.280D-05 0.136D-03
 Coeff:      0.797D-04-0.864D-03-0.188D-02 0.107D-02 0.920D-02 0.152D-02
 Coeff:     -0.172D-01-0.167D-01 0.329D-01 0.145D+00-0.103D+00-0.589D+00
 Coeff:      0.655D-01 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.96D-09 MaxDP=2.04D-06 DE=-1.53D-10 OVMax= 7.99D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.02D-09    CP:  1.00D+00  1.06D+00  2.41D+00
 E= -2905.10954740414     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10954740419     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-14 BMatP= 1.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-05 0.318D-04-0.457D-05-0.312D-04-0.702D-05 0.124D-03
 Coeff-Com: -0.453D-03-0.798D-03-0.887D-03 0.115D-02 0.331D-02 0.810D-03
 Coeff-Com: -0.146D-01-0.342D-01 0.821D-01 0.248D+00-0.122D+00-0.846D+00
 Coeff-Com:  0.333D+00 0.135D+01
 Coeff:     -0.367D-05 0.318D-04-0.457D-05-0.312D-04-0.702D-05 0.124D-03
 Coeff:     -0.453D-03-0.798D-03-0.887D-03 0.115D-02 0.331D-02 0.810D-03
 Coeff:     -0.146D-01-0.342D-01 0.821D-01 0.248D+00-0.122D+00-0.846D+00
 Coeff:      0.333D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.94D-09 MaxDP=1.43D-06 DE= 4.73D-11 OVMax= 6.74D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.84D-09    CP:  1.00D+00  8.14D-01  3.00D+00  1.75D+00
 E= -2905.10954740409     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 6.36D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10954740419     IErMin=20 ErrMin= 6.36D-09
 ErrMax= 6.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 7.65D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.516D-04 0.325D-05-0.566D-04-0.658D-04 0.112D-03 0.355D-03
 Coeff-Com:  0.911D-04-0.249D-02-0.234D-02 0.285D-02 0.585D-02-0.936D-03
 Coeff-Com: -0.215D-01-0.240D-01 0.108D+00 0.176D+00-0.228D+00-0.490D+00
 Coeff-Com:  0.275D+00 0.120D+01
 Coeff:      0.516D-04 0.325D-05-0.566D-04-0.658D-04 0.112D-03 0.355D-03
 Coeff:      0.911D-04-0.249D-02-0.234D-02 0.285D-02 0.585D-02-0.936D-03
 Coeff:     -0.215D-01-0.240D-01 0.108D+00 0.176D+00-0.228D+00-0.490D+00
 Coeff:      0.275D+00 0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.57D-09 MaxDP=4.77D-07 DE= 5.37D-11 OVMax= 3.70D-07

 Error on total polarization charges =  0.01693
 SCF Done:  E(UBHandHLYP) =  -2905.10954740     A.U. after   25 cycles
            NFock= 25  Conv=0.26D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719156971D+03 PE=-1.118530528522D+04 EE= 3.223969477950D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 06:30:37 2021, MaxMem=  4294967296 cpu:     11413.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11118772D+03


 **** Warning!!: The largest beta MO coefficient is  0.11146873D+03

 Leave Link  801 at Wed Aug  4 06:30:37 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 06:30:42 2021, MaxMem=  4294967296 cpu:        73.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 06:30:42 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 06:45:03 2021, MaxMem=  4294967296 cpu:     13716.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 4.73D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-01 1.71D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.71D-03 8.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.01D-05 8.20D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.97D-07 4.75D-05.
    102 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.24D-09 4.26D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-11 4.79D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-13 4.79D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.21D-14 5.63D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.15D-16 1.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 08:06:36 2021, MaxMem=  4294967296 cpu:     78264.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Wed Aug  4 08:06:54 2021, MaxMem=  4294967296 cpu:       291.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 08:06:54 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 08:16:43 2021, MaxMem=  4294967296 cpu:      9411.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.18385160D-01-3.41699423D+00 1.75705323D-01
 Polarizability= 2.39625881D+02 3.16157831D+00 2.13464851D+02
                -6.47047836D+00 1.13827811D+00 1.96599204D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000030907    0.000004723   -0.000034084
      2        6          -0.000000754   -0.000039530   -0.000006860
      3        6           0.000004577    0.000006312    0.000000858
      4        1          -0.000008876    0.000025101    0.000002946
      5        1          -0.000007775    0.000018838    0.000003083
      6        1           0.000000357    0.000008348    0.000007930
      7        6          -0.000021342    0.000019237   -0.000013732
      8        1           0.000035264   -0.000012868    0.000049017
      9        1          -0.000003300    0.000011380    0.000017173
     10        1          -0.000004593    0.000010757    0.000001711
     11        6           0.000016059    0.000098822   -0.000014876
     12        8           0.000165443   -0.000075294    0.000049951
     13        7           0.000031824    0.000021398   -0.000001364
     14        1           0.000053139   -0.000028219    0.000029742
     15        1          -0.000046441   -0.000066895   -0.000083395
     16       29          -0.000207453    0.000086532   -0.000036619
     17        1           0.000006142   -0.000115993   -0.000031079
     18        1          -0.000037338    0.000046752    0.000023884
     19        1          -0.000091952    0.000053271   -0.000160473
     20        6          -0.000005881    0.000113655    0.000197815
     21        6          -0.000025058    0.000234476    0.000243685
     22        1          -0.000031307    0.000129578   -0.000004259
     23        6           0.000172868   -0.000048803   -0.000017112
     24        1           0.000103690   -0.000035026   -0.000036268
     25        8          -0.000091661    0.000180082   -0.000019137
     26        6          -0.000314032   -0.000281212   -0.000014761
     27        1          -0.000004776   -0.000008695    0.000038574
     28        7           0.000179875    0.000763617   -0.000339961
     29        6          -0.000220571   -0.000249292    0.000072311
     30        8           0.000513203   -0.000284115    0.000078797
     31        1           0.000021530   -0.000000758    0.000007493
     32        1          -0.000024003    0.000003957   -0.000012203
     33       17          -0.000074621    0.000051102   -0.000084358
     34        1           0.000056756   -0.000016421   -0.000022205
     35        1          -0.000023396    0.000026671    0.000009442
     36        8           0.000022775    0.000007719   -0.000008287
     37        1           0.000033638    0.000034630    0.000056363
     38        1           0.000041089   -0.000282384    0.000059601
     39        1           0.000333885   -0.000266061    0.000200411
     40        1          -0.000516080   -0.000145388   -0.000209755
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000763617 RMS     0.000144311
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 08:16:43 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000443562 RMS     0.000127884
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12788D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  0  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.89489.
 Iteration  1 RMS(Cart)=  0.11662949 RMS(Int)=  0.00291289
 Iteration  2 RMS(Cart)=  0.00707127 RMS(Int)=  0.00003542
 Iteration  3 RMS(Cart)=  0.00000682 RMS(Int)=  0.00003525
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003525
 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91642  -0.00003  -0.00003   0.00000  -0.00003   2.91639
    R2        2.86316  -0.00004  -0.00014   0.00000  -0.00014   2.86303
    R3        2.78564  -0.00028  -0.00019   0.00000  -0.00019   2.78545
    R4        2.05360   0.00003  -0.00021   0.00000  -0.00021   2.05338
    R5        2.88163   0.00000  -0.00011   0.00000  -0.00011   2.88152
    R6        2.88298  -0.00001   0.00010   0.00000   0.00010   2.88308
    R7        2.05619  -0.00003  -0.00012   0.00000  -0.00012   2.05608
    R8        2.05253   0.00003   0.00001   0.00000   0.00001   2.05254
    R9        2.05111   0.00000   0.00000   0.00000   0.00000   2.05111
   R10        2.04685  -0.00002  -0.00001   0.00000  -0.00001   2.04684
   R11        2.05354   0.00005   0.00003   0.00000   0.00003   2.05358
   R12        2.05274  -0.00002   0.00005   0.00000   0.00005   2.05279
   R13        2.04986   0.00000   0.00002   0.00000   0.00002   2.04989
   R14        2.28130   0.00016  -0.00029   0.00000  -0.00029   2.28101
   R15        2.47033  -0.00009   0.00042   0.00000   0.00042   2.47075
   R16        1.90524  -0.00002  -0.00011   0.00000  -0.00011   1.90513
   R17        1.90940  -0.00001  -0.00017   0.00000  -0.00017   1.90923
   R18        3.82516  -0.00021   0.00132   0.00000   0.00132   3.82648
   R19        3.83830  -0.00002   0.00369   0.00000   0.00374   3.84204
   R20        3.91520   0.00036  -0.00911   0.00000  -0.00915   3.90605
   R21        4.32083   0.00009   0.00303   0.00000   0.00303   4.32386
   R22        2.05113   0.00010  -0.00005   0.00000  -0.00005   2.05109
   R23        2.05210   0.00003   0.00040   0.00000   0.00040   2.05251
   R24        2.05449   0.00010   0.00021   0.00000   0.00021   2.05469
   R25        2.88177   0.00013   0.00117   0.00000   0.00117   2.88294
   R26        2.04966   0.00000  -0.00012   0.00000  -0.00012   2.04955
   R27        2.87991   0.00016  -0.00014   0.00000  -0.00014   2.87978
   R28        2.90299   0.00007   0.00334   0.00000   0.00334   2.90633
   R29        2.05322   0.00013   0.00007   0.00000   0.00007   2.05329
   R30        2.05215   0.00001  -0.00019   0.00000  -0.00019   2.05196
   R31        2.04994  -0.00003  -0.00006   0.00000  -0.00006   2.04989
   R32        2.45122  -0.00017   0.00051   0.00000   0.00051   2.45173
   R33        1.81647  -0.00001  -0.00007   0.00000  -0.00007   1.81640
   R34        2.78031   0.00026   0.00242   0.00000   0.00248   2.78279
   R35        2.85334  -0.00009  -0.00129   0.00000  -0.00131   2.85203
   R36        2.05534   0.00015  -0.00132   0.00000  -0.00132   2.05402
   R37        1.90798   0.00002  -0.00095   0.00000  -0.00095   1.90703
   R38        1.90391   0.00025   0.00030   0.00000   0.00030   1.90421
   R39        2.29754  -0.00039  -0.00071   0.00000  -0.00077   2.29677
   R40        1.81510  -0.00005  -0.00004   0.00000  -0.00004   1.81505
    A1        2.02327   0.00025  -0.00107   0.00000  -0.00107   2.02220
    A2        1.96292   0.00008  -0.00140   0.00000  -0.00140   1.96152
    A3        1.89490  -0.00009   0.00043   0.00000   0.00043   1.89534
    A4        1.87875  -0.00032   0.00055   0.00000   0.00055   1.87930
    A5        1.82912   0.00004   0.00054   0.00000   0.00054   1.82966
    A6        1.86412   0.00002   0.00128   0.00000   0.00128   1.86540
    A7        1.97230  -0.00004   0.00035   0.00000   0.00035   1.97265
    A8        1.96898   0.00005  -0.00029   0.00000  -0.00029   1.96869
    A9        1.81401  -0.00003  -0.00047   0.00000  -0.00047   1.81353
   A10        1.94832   0.00003   0.00004   0.00000   0.00004   1.94836
   A11        1.86532   0.00000   0.00031   0.00000   0.00031   1.86563
   A12        1.88459  -0.00002   0.00005   0.00000   0.00005   1.88464
   A13        1.94120  -0.00001   0.00004   0.00000   0.00004   1.94124
   A14        1.90763   0.00001   0.00015   0.00000   0.00015   1.90778
   A15        1.95310   0.00001  -0.00009   0.00000  -0.00009   1.95302
   A16        1.88214  -0.00001   0.00000   0.00000   0.00000   1.88214
   A17        1.89136   0.00000  -0.00017   0.00000  -0.00017   1.89119
   A18        1.88626   0.00000   0.00007   0.00000   0.00007   1.88634
   A19        1.96666   0.00003   0.00055   0.00000   0.00055   1.96721
   A20        1.94306   0.00000  -0.00009   0.00000  -0.00009   1.94297
   A21        1.91572  -0.00002  -0.00010   0.00000  -0.00010   1.91561
   A22        1.88721   0.00000  -0.00029   0.00000  -0.00029   1.88692
   A23        1.86874  -0.00001  -0.00001   0.00000  -0.00001   1.86874
   A24        1.87891   0.00001  -0.00009   0.00000  -0.00009   1.87882
   A25        2.14605  -0.00008   0.00072   0.00000   0.00072   2.14677
   A26        1.99354   0.00007  -0.00040   0.00000  -0.00040   1.99313
   A27        2.14283   0.00001  -0.00028   0.00000  -0.00028   2.14254
   A28        1.90142   0.00013   0.00040   0.00000   0.00041   1.90183
   A29        1.92395   0.00010  -0.00079   0.00000  -0.00079   1.92315
   A30        1.98703  -0.00039   0.00351   0.00000   0.00351   1.99054
   A31        1.85583  -0.00005  -0.00035   0.00000  -0.00036   1.85548
   A32        1.92237   0.00010  -0.00300   0.00000  -0.00300   1.91937
   A33        1.86868   0.00013  -0.00005   0.00000  -0.00005   1.86862
   A34        1.58331   0.00001  -0.00220   0.00000  -0.00226   1.58105
   A35        1.66375  -0.00008  -0.00342   0.00000  -0.00339   1.66036
   A36        1.38901   0.00003   0.00563   0.00000   0.00574   1.39475
   A37        1.66049   0.00000  -0.00612   0.00000  -0.00622   1.65427
   A38        2.75241   0.00003   0.01150   0.00000   0.01150   2.76390
   A39        1.88852   0.00007  -0.00208   0.00000  -0.00208   1.88644
   A40        1.95735   0.00006   0.00017   0.00000   0.00017   1.95752
   A41        1.87684  -0.00002   0.00000   0.00000   0.00000   1.87684
   A42        1.96126  -0.00024   0.00085   0.00000   0.00085   1.96211
   A43        1.86444   0.00008   0.00076   0.00000   0.00076   1.86520
   A44        1.91125   0.00006   0.00029   0.00000   0.00029   1.91154
   A45        1.88553   0.00020   0.00029   0.00000   0.00029   1.88582
   A46        1.88450  -0.00011  -0.00030   0.00000  -0.00030   1.88420
   A47        1.83868   0.00000   0.00024   0.00000   0.00024   1.83892
   A48        1.94918  -0.00010   0.00148   0.00000   0.00148   1.95066
   A49        1.97255  -0.00043  -0.00363   0.00000  -0.00363   1.96892
   A50        1.92747   0.00044   0.00193   0.00000   0.00193   1.92940
   A51        1.95208  -0.00007   0.00168   0.00000   0.00168   1.95376
   A52        1.94438   0.00011  -0.00030   0.00000  -0.00030   1.94407
   A53        1.91641   0.00000  -0.00089   0.00000  -0.00089   1.91552
   A54        1.88886   0.00001  -0.00076   0.00000  -0.00076   1.88809
   A55        1.87424   0.00001  -0.00003   0.00000  -0.00003   1.87421
   A56        1.88528  -0.00007   0.00028   0.00000   0.00028   1.88557
   A57        1.93265   0.00004   0.00049   0.00000   0.00049   1.93315
   A58        2.01770  -0.00040  -0.00968   0.00000  -0.00976   2.00794
   A59        1.99406  -0.00015  -0.01598   0.00000  -0.01605   1.97802
   A60        1.88322   0.00030   0.00271   0.00000   0.00274   1.88596
   A61        1.86776   0.00025   0.00650   0.00000   0.00670   1.87446
   A62        1.86986   0.00018   0.01090   0.00000   0.01088   1.88074
   A63        1.81711  -0.00013   0.00880   0.00000   0.00877   1.82589
   A64        1.97361  -0.00024   0.01195   0.00000   0.01224   1.98585
   A65        1.84122   0.00018  -0.00067   0.00000  -0.00075   1.84047
   A66        1.92704  -0.00009  -0.01146   0.00000  -0.01154   1.91550
   A67        1.93973  -0.00020  -0.00126   0.00000  -0.00135   1.93838
   A68        1.92900   0.00027   0.00034   0.00000   0.00022   1.92922
   A69        1.84737   0.00009   0.00014   0.00000   0.00021   1.84759
   A70        2.00966   0.00006  -0.00409   0.00000  -0.00415   2.00551
   A71        2.14265   0.00003  -0.00120   0.00000  -0.00126   2.14139
   A72        2.12990  -0.00009   0.00572   0.00000   0.00584   2.13574
   A73        1.99786   0.00006   0.00553   0.00000   0.00565   2.00351
   A74        1.92010  -0.00010  -0.00040   0.00000  -0.00040   1.91970
   A75        2.97232   0.00005   0.00343   0.00000   0.00348   2.97579
   A76        3.07258   0.00010   0.01782   0.00000   0.01782   3.09040
    D1       -1.35319  -0.00015  -0.00081   0.00000  -0.00081  -1.35400
    D2        0.87752  -0.00011  -0.00070   0.00000  -0.00070   0.87682
    D3        2.91441  -0.00012  -0.00106   0.00000  -0.00106   2.91335
    D4        2.75789   0.00001   0.00054   0.00000   0.00054   2.75842
    D5       -1.29459   0.00005   0.00064   0.00000   0.00064  -1.29394
    D6        0.74230   0.00004   0.00028   0.00000   0.00028   0.74258
    D7        0.69893  -0.00001  -0.00048   0.00000  -0.00048   0.69845
    D8        2.92964   0.00004  -0.00037   0.00000  -0.00037   2.92927
    D9       -1.31666   0.00002  -0.00073   0.00000  -0.00073  -1.31739
   D10       -2.38106   0.00006   0.00810   0.00000   0.00810  -2.37297
   D11        0.80172   0.00004   0.00709   0.00000   0.00709   0.80881
   D12       -0.16614   0.00009   0.00586   0.00000   0.00586  -0.16028
   D13        3.01665   0.00007   0.00485   0.00000   0.00485   3.02150
   D14        1.81385   0.00000   0.00779   0.00000   0.00779   1.82164
   D15       -1.28656  -0.00002   0.00678   0.00000   0.00678  -1.27978
   D16       -1.36739   0.00003  -0.01374   0.00000  -0.01373  -1.38112
   D17        0.66275   0.00010  -0.01437   0.00000  -0.01437   0.64837
   D18        2.76286   0.00007  -0.01261   0.00000  -0.01261   2.75025
   D19        2.66603  -0.00011  -0.01172   0.00000  -0.01172   2.65431
   D20       -1.58702  -0.00005  -0.01236   0.00000  -0.01236  -1.59938
   D21        0.51309  -0.00007  -0.01060   0.00000  -0.01060   0.50250
   D22        0.70966  -0.00002  -0.01319   0.00000  -0.01319   0.69647
   D23        2.73979   0.00005  -0.01383   0.00000  -0.01383   2.72596
   D24       -1.44328   0.00002  -0.01206   0.00000  -0.01206  -1.45535
   D25       -0.90483   0.00003   0.00123   0.00000   0.00123  -0.90360
   D26       -2.98105   0.00005   0.00112   0.00000   0.00112  -2.97993
   D27        1.21337   0.00003   0.00098   0.00000   0.00098   1.21435
   D28        3.13689  -0.00003   0.00130   0.00000   0.00130   3.13819
   D29        1.06066  -0.00001   0.00119   0.00000   0.00119   1.06185
   D30       -1.02810  -0.00003   0.00105   0.00000   0.00105  -1.02705
   D31        1.07988  -0.00002   0.00102   0.00000   0.00102   1.08090
   D32       -0.99635   0.00000   0.00091   0.00000   0.00091  -0.99544
   D33       -3.08511  -0.00002   0.00077   0.00000   0.00077  -3.08433
   D34        0.93114   0.00000  -0.00095   0.00000  -0.00095   0.93019
   D35       -1.19264  -0.00002  -0.00090   0.00000  -0.00090  -1.19354
   D36        3.01199  -0.00001  -0.00067   0.00000  -0.00067   3.01132
   D37       -3.10881   0.00001  -0.00068   0.00000  -0.00068  -3.10949
   D38        1.05059   0.00000  -0.00063   0.00000  -0.00063   1.04997
   D39       -1.02796   0.00001  -0.00040   0.00000  -0.00040  -1.02836
   D40       -1.06341   0.00002  -0.00025   0.00000  -0.00025  -1.06366
   D41        3.09600   0.00000  -0.00020   0.00000  -0.00020   3.09580
   D42        1.01744   0.00001   0.00003   0.00000   0.00003   1.01748
   D43        3.09397   0.00000   0.00141   0.00000   0.00141   3.09539
   D44       -0.00651  -0.00002   0.00038   0.00000   0.00038  -0.00614
   D45       -2.16088  -0.00005   0.00650   0.00000   0.00648  -2.15440
   D46        1.35582  -0.00006  -0.00392   0.00000  -0.00392   1.35190
   D47        1.98081  -0.00002   0.00573   0.00000   0.00571   1.98652
   D48       -0.78568  -0.00003  -0.00469   0.00000  -0.00470  -0.79037
   D49       -0.02997  -0.00008   0.00771   0.00000   0.00769  -0.02228
   D50       -2.79646  -0.00009  -0.00271   0.00000  -0.00271  -2.79917
   D51       -1.82197  -0.00023  -0.08898   0.00000  -0.08896  -1.91093
   D52        2.35751   0.00006  -0.09571   0.00000  -0.09575   2.26176
   D53        0.31474  -0.00008  -0.08615   0.00000  -0.08612   0.22861
   D54        2.25275  -0.00014  -0.08770   0.00000  -0.08767   2.16508
   D55        0.14904   0.00015  -0.09443   0.00000  -0.09445   0.05458
   D56       -1.89373   0.00001  -0.08487   0.00000  -0.08483  -1.97856
   D57        0.26011  -0.00018  -0.08362   0.00000  -0.08360   0.17651
   D58       -1.84360   0.00010  -0.09035   0.00000  -0.09038  -1.93398
   D59        2.39681  -0.00004  -0.08079   0.00000  -0.08076   2.31606
   D60        0.30203  -0.00011  -0.09551   0.00000  -0.09549   0.20653
   D61       -1.82137   0.00015  -0.10060   0.00000  -0.10059  -1.92196
   D62        2.47349  -0.00001  -0.09511   0.00000  -0.09510   2.37839
   D63        3.06179  -0.00009  -0.08312   0.00000  -0.08311   2.97868
   D64        0.93840   0.00017  -0.08821   0.00000  -0.08821   0.85019
   D65       -1.04993   0.00001  -0.08273   0.00000  -0.08272  -1.13265
   D66        2.88884   0.00016   0.07120   0.00000   0.07121   2.96005
   D67       -0.18374   0.00005   0.05338   0.00000   0.05340  -0.13035
   D68       -1.54480  -0.00002   0.06422   0.00000   0.06418  -1.48062
   D69       -1.04074  -0.00003   0.00438   0.00000   0.00438  -1.03636
   D70       -3.11066   0.00003   0.00370   0.00000   0.00371  -3.10696
   D71        0.98650  -0.00015   0.00279   0.00000   0.00279   0.98930
   D72        3.11036   0.00001   0.00636   0.00000   0.00636   3.11671
   D73        1.04044   0.00007   0.00568   0.00000   0.00568   1.04611
   D74       -1.14559  -0.00011   0.00477   0.00000   0.00477  -1.14082
   D75        1.04133   0.00002   0.00468   0.00000   0.00468   1.04602
   D76       -1.02859   0.00008   0.00400   0.00000   0.00400  -1.02458
   D77        3.06858  -0.00010   0.00309   0.00000   0.00309   3.07167
   D78       -3.11461   0.00003  -0.00931   0.00000  -0.00931  -3.12392
   D79        1.05207  -0.00002  -0.00930   0.00000  -0.00930   1.04277
   D80       -1.03572  -0.00001  -0.00887   0.00000  -0.00887  -1.04459
   D81       -1.04408   0.00015  -0.00829   0.00000  -0.00829  -1.05236
   D82        3.12260   0.00010  -0.00827   0.00000  -0.00827   3.11433
   D83        1.03481   0.00012  -0.00785   0.00000  -0.00785   1.02697
   D84        1.16672  -0.00014  -0.01045   0.00000  -0.01045   1.15626
   D85       -0.94979  -0.00019  -0.01044   0.00000  -0.01044  -0.96023
   D86       -3.03758  -0.00018  -0.01001   0.00000  -0.01001  -3.04760
   D87       -3.13112  -0.00015  -0.00491   0.00000  -0.00487  -3.13599
   D88        0.97258  -0.00001   0.00827   0.00000   0.00822   0.98080
   D89       -1.03889   0.00004   0.00477   0.00000   0.00477  -1.03412
   D90        1.09718  -0.00017  -0.00348   0.00000  -0.00343   1.09375
   D91       -1.08230  -0.00003   0.00970   0.00000   0.00965  -1.07265
   D92       -3.09378   0.00003   0.00620   0.00000   0.00621  -3.08757
   D93       -1.10053  -0.00007  -0.00418   0.00000  -0.00414  -1.10467
   D94        3.00317   0.00007   0.00900   0.00000   0.00895   3.01212
   D95        0.99170   0.00013   0.00550   0.00000   0.00550   0.99720
   D96       -3.08487  -0.00006  -0.01429   0.00000  -0.01429  -3.09916
   D97        0.01006   0.00005  -0.00238   0.00000  -0.00238   0.00768
   D98       -2.59837   0.00033   0.13963   0.00000   0.13963  -2.45874
   D99       -0.53139   0.00026   0.14597   0.00000   0.14600  -0.38539
   D100       1.51442   0.00042   0.14558   0.00000   0.14557   1.65998
   D101      -0.35503   0.00003   0.11631   0.00000   0.11630  -0.23873
   D102       1.71196  -0.00004   0.12265   0.00000   0.12266   1.83462
   D103      -2.52543   0.00012   0.12226   0.00000   0.12223  -2.40320
   D104       1.58531   0.00007   0.13440   0.00000   0.13441   1.71972
   D105      -2.63089   0.00000   0.14074   0.00000   0.14078  -2.49012
   D106      -0.58509   0.00016   0.14035   0.00000   0.14034  -0.44475
   D107      -0.70931  -0.00027  -0.08672   0.00000  -0.08673  -0.79604
   D108       2.47856  -0.00039  -0.09840   0.00000  -0.09839   2.38017
   D109      -2.96626   0.00018  -0.06720   0.00000  -0.06719  -3.03345
   D110       0.22162   0.00006  -0.07887   0.00000  -0.07885   0.14277
   D111       1.34046  -0.00007  -0.08619   0.00000  -0.08620   1.25426
   D112      -1.75485  -0.00019  -0.09786   0.00000  -0.09786  -1.85271
   D113      -3.06823  -0.00021  -0.01082   0.00000  -0.01083  -3.07906
   D114       0.02353  -0.00009   0.00171   0.00000   0.00169   0.02522
         Item               Value     Threshold  Converged?
 Maximum Force            0.000444     0.000450     YES
 RMS     Force            0.000128     0.000300     YES
 Maximum Displacement     0.447395     0.001800     NO 
 RMS     Displacement     0.116520     0.001200     NO 
 Predicted change in Energy=-1.089941D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 08:16:44 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.830676    0.178469   -0.049652
      2          6           0       -3.988476   -0.369431    0.811188
      3          6           0       -5.357080   -0.162175    0.171583
      4          1           0       -5.501458    0.873748   -0.121256
      5          1           0       -6.130769   -0.415724    0.889364
      6          1           0       -5.492775   -0.786087   -0.703357
      7          6           0       -3.777667   -1.821085    1.230601
      8          1           0       -2.819714   -1.982213    1.717730
      9          1           0       -3.840097   -2.491580    0.378215
     10          1           0       -4.547240   -2.114215    1.936661
     11          6           0       -2.421594   -0.678814   -1.229946
     12          8           0       -1.269491   -0.903360   -1.511432
     13          7           0       -1.620245    0.451769    0.745858
     14          1           0       -1.734969    1.331080    1.225463
     15          1           0       -1.508796   -0.250494    1.463599
     16         29           0        0.091151    0.472290   -0.336205
     17          1           0        4.492302   -1.802312   -0.336111
     18          1           0        4.100483   -0.007819    1.338832
     19          1           0        4.196671    1.210473    0.073277
     20          6           0        4.513129    0.209980    0.358023
     21          6           0        4.122246   -0.840542   -0.676882
     22          1           0        4.430396    0.409107   -2.432951
     23          6           0        4.745375   -0.552644   -2.037447
     24          1           0        4.485500   -1.318481   -2.762039
     25          8           0        2.543221   -2.450652    1.075026
     26          6           0        2.599399   -1.012473   -0.806144
     27          1           0        5.592866    0.237530    0.456544
     28          7           0        1.874166    0.182569   -1.269214
     29          6           0        1.939546   -1.474455    0.470156
     30          8           0        0.901130   -0.991758    0.877450
     31          1           0        2.054134   -2.721452    1.856921
     32          1           0        5.826139   -0.527997   -1.947836
     33         17           0       -0.248937    2.556264   -1.217528
     34          1           0       -3.961944    0.246469    1.707719
     35          1           0       -3.141055    1.123645   -0.486701
     36          8           0       -3.423360   -1.116759   -1.946978
     37          1           0       -3.095331   -1.616316   -2.698890
     38          1           0        2.409796   -1.811834   -1.517840
     39          1           0        2.408122    1.020986   -1.095018
     40          1           0        1.734791    0.147105   -2.266563
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543289   0.000000
     3  C    2.558847   1.524836   0.000000
     4  H    2.760728   2.168885   1.086157   0.000000
     5  H    3.482159   2.144219   1.085399   1.755028   0.000000
     6  H    2.905937   2.174940   1.083144   1.758969   1.755269
     7  C    2.556180   1.525662   2.523498   3.472909   2.761987
     8  H    2.791470   2.188353   3.484441   4.327833   3.755418
     9  H    2.886375   2.170944   2.787483   3.786163   3.133310
    10  H    3.485460   2.150157   2.753507   3.751464   2.547404
    11  C    1.515049   2.591730   3.293672   3.622873   4.280032
    12  O    2.396758   3.615594   4.482217   4.795857   5.443678
    13  N    1.473998   2.507420   3.830229   3.999221   4.595429
    14  H    2.038382   2.853359   4.057112   4.026070   4.742082
    15  H    2.054581   2.566827   4.060344   4.440387   4.660438
    16  Cu   2.950511   4.320690   5.508504   5.611119   6.403349
    17  H    7.591545   8.677156   9.997906  10.348078  10.783045
    18  H    7.071319   8.114212   9.530571   9.752245  10.249240
    19  H    7.103784   8.368826   9.652356   9.705923  10.486493
    20  C    7.355179   8.533367   9.878981  10.047997  10.675504
    21  C    7.055135   8.259547   9.541368   9.790976  10.380652
    22  H    7.645683   9.055825  10.144192  10.207916  11.102087
    23  C    7.866537   9.188495  10.348520  10.521596  11.263902
    24  H    7.945082   9.245373  10.335354  10.560252  11.262898
    25  O    6.087360   6.860332   8.274545   8.786330   8.911426
    26  C    5.610378   6.813910   8.061297   8.345705   8.913288
    27  H    8.438944   9.607096  10.960943  11.127562  11.749795
    28  N    4.860338   6.245266   7.381440   7.496357   8.312425
    29  C    5.075172   6.039770   7.419701   7.825111   8.150254
    30  O    4.019368   4.929496   6.352294   6.743194   7.055463
    31  H    5.992156   6.568006   8.019747   8.598001   8.558340
    32  H    8.890593  10.196275  11.388158  11.559228  12.289425
    33  Cl   3.699084   5.163287   5.950854   5.623313   6.918646
    34  H    2.091111   1.088028   2.114972   2.471585   2.410810
    35  H    1.086602   2.152188   2.645267   2.401562   3.633401
    36  O    2.372496   2.912960   3.023046   3.407914   3.983259
    37  H    3.210881   3.830546   3.933148   4.316720   4.850864
    38  H    5.794775   6.960085   8.117874   8.470580   8.982483
    39  H    5.408108   6.817870   7.956288   7.970656   8.883388
    40  H    5.075349   6.518830   7.505654   7.582457   8.493744
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784423   0.000000
     8  H    3.799689   1.086706   0.000000
     9  H    2.609569   1.086289   1.759243   0.000000
    10  H    3.102847   1.084753   1.746340   1.752487   0.000000
    11  C    3.117845   3.032822   3.247482   2.807927   4.075064
    12  O    4.301496   3.827781   3.740936   3.563878   4.909089
    13  N    4.316133   3.171011   2.882279   3.704890   4.070576
    14  H    4.724812   3.756166   3.520925   4.445461   4.503857
    15  H    4.566689   2.769263   2.186765   3.411083   3.595746
    16  Cu   5.735725   4.762584   4.326242   4.974900   5.776729
    17  H   10.043373   8.417085   7.597118   8.391318   9.326098
    18  H    9.839047   8.084856   7.206311   8.375241   8.920618
    19  H    9.923446   8.609286   7.882076   8.853690   9.538434
    20  C   10.111221   8.580437   7.773358   8.779249   9.486003
    21  C    9.615212   8.185877   7.431581   8.199882   9.144006
    22  H   10.143436   9.261083   8.689687   9.204221  10.298476
    23  C   10.327343   9.215819   8.565956   9.127170  10.226668
    24  H   10.202332   9.190958   8.595058   8.975128  10.212804
    25  O    8.397063   6.354068   5.421584   6.421368   7.150542
    26  C    8.095993   6.743082   6.056165   6.712494   7.733775
    27  H   11.193060   9.625172   8.791436   9.820130  10.513953
    28  N    7.451866   6.496685   5.969977   6.520575   7.535736
    29  C    7.555818   5.777971   4.946192   5.869180   6.681192
    30  O    6.589634   4.764833   3.941034   4.997793   5.662736
    31  H    8.201006   5.934041   4.931556   6.081231   6.629724
    32  H   11.390046  10.198413   9.502731  10.134214  11.189835
    33  Cl   6.239673   6.132410   5.985183   6.397153   7.087856
    34  H    3.036924   2.129877   2.504359   3.046201   2.442911
    35  H    3.037203   3.467828   3.822189   3.782405   4.281796
    36  O    2.436886   3.273930   3.813592   2.733190   4.164214
    37  H    3.227874   3.993547   4.440313   3.284714   4.883061
    38  H    8.010378   6.770429   6.151887   6.566448   7.773375
    39  H    8.114375   7.193738   6.652897   7.317703   8.209606
    40  H    7.453332   6.818439   6.414990   6.710952   7.889523
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207061   0.000000
    13  N    2.413333   2.656079   0.000000
    14  H    3.246560   3.563703   1.008152   0.000000
    15  H    2.876080   3.055210   1.010320   1.615314   0.000000
    16  Cu   2.904772   2.263828   2.024885   2.551675   2.514268
    17  H    7.061384   5.948761   6.604148   7.143918   6.454477
    18  H    7.041757   6.145129   5.769711   5.988156   5.615912
    19  H    7.004942   6.071121   5.904617   6.043710   6.051427
    20  C    7.169517   6.178436   6.150378   6.406875   6.139862
    21  C    6.569161   5.456304   6.055614   6.530072   6.052971
    22  H    7.041346   5.921189   6.834976   7.228122   7.133875
    23  C    7.213419   6.048000   7.019740   7.495989   7.173791
    24  H    7.103832   5.903919   7.260802   7.849495   7.411356
    25  O    5.753407   4.860108   5.085946   5.712009   4.627151
    26  C    5.049882   3.934164   4.728437   5.329767   4.754957
    27  H    8.241086   7.229557   7.222089   7.448775   7.189292
    28  N    4.381447   3.334740   4.042758   4.535234   4.370382
    29  C    4.747940   3.814546   4.056903   4.684397   3.791579
    30  O    3.947093   3.228957   2.908336   3.530681   2.588588
    31  H    5.808034   5.069294   4.980447   5.583821   4.353712
    32  H    8.280290   7.118940   7.979008   8.408112   8.094206
    33  Cl   3.896963   3.618965   3.188145   3.110879   4.080879
    34  H    3.443646   4.351361   2.539858   2.523563   2.514856
    35  H    2.078195   2.943055   2.069657   2.225221   2.890708
    36  O    1.307466   2.207802   3.600398   4.348213   4.005996
    37  H    1.868323   2.291736   4.280087   5.092963   4.659279
    38  H    4.970809   3.789791   5.146790   5.880705   5.165474
    39  H    5.121883   4.171492   4.465487   4.758781   4.848240
    40  H    4.362596   3.270995   4.519266   5.063129   4.959138
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.954184   0.000000
    18  H    4.371612   2.485792   0.000000
    19  H    4.191406   3.054811   1.759294   0.000000
    20  C    4.483820   2.128750   1.086139   1.087295   0.000000
    21  C    4.253154   1.085389   2.181056   2.185164   1.525587
    22  H    4.819686   3.048105   3.809070   2.641589   2.799291
    23  C    5.060288   2.126091   3.480226   2.804427   2.524640
    24  H    5.329337   2.473715   4.322409   3.810255   3.474442
    25  O    4.067900   2.492101   2.908967   4.140197   3.387269
    26  C    2.952401   2.104248   2.804194   2.875090   2.551869
    27  H    5.563490   2.449592   1.750952   1.744382   1.084573
    28  N    2.033122   3.415417   3.434332   2.872786   3.100447
    29  C    2.802962   2.697058   2.752320   3.530009   3.077860
    30  O    2.066993   3.876370   3.378886   4.044392   3.841941
    31  H    4.343166   3.405711   3.437989   4.819947   4.109336
    32  H    6.040531   2.449624   3.748421   3.124475   2.754195
    33  Cl   2.288086   6.500264   5.659236   4.820867   5.537570
    34  H    4.544910   8.935828   8.074867   8.376378   8.581950
    35  H    3.300616   8.176310   7.553320   7.359574   7.754667
    36  O    4.179887   8.106947   8.284594   8.219629   8.370252
    37  H    4.483104   7.949182   8.406557   8.297526   8.400519
    38  H    3.462599   2.394453   3.778024   3.854726   3.468515
    39  H    2.499044   3.590371   3.137858   2.144697   2.683302
    40  H    2.556087   3.889826   4.315018   3.558997   3.822508
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.177236   0.000000
    23  C    1.523913   1.086554   0.000000
    24  H    2.169852   1.759516   1.085853   0.000000
    25  O    2.855689   4.903626   4.259038   4.447171   0.000000
    26  C    1.537963   2.831949   2.516498   2.734326   2.368611
    27  H    2.147002   3.119287   2.750019   3.742554   4.112077
    28  N    2.539976   2.817785   3.061790   3.361657   3.588447
    29  C    2.545923   4.263821   3.874337   4.117438   1.297402
    30  O    3.579721   5.037548   4.844343   5.118626   2.205419
    31  H    3.772939   5.818077   5.206977   5.405059   0.961196
    32  H    2.148548   1.749743   1.084753   1.756447   4.859202
    33  Cl   5.562179   5.289961   5.939758   6.309838   6.174234
    34  H    8.498356   9.359646   9.512216   9.684375   7.070498
    35  H    7.526602   7.850179   8.210392   8.324991   6.893880
    36  O    7.656736   8.015355   8.188690   7.953306   6.819961
    37  H    7.535500   7.798052   7.940124   7.586941   6.836068
    38  H    2.140818   3.138922   2.703790   2.469813   2.673732
    39  H    2.564829   2.500810   2.971066   3.545076   4.096294
    40  H    3.033559   2.713414   3.099316   3.155921   4.309074
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481053   0.000000
    28  N    1.472590   4.099999   0.000000
    29  C    1.509230   4.034578   2.403208   0.000000
    30  O    2.391451   4.868336   2.633251   1.215398   0.000000
    31  H    3.210894   4.820711   4.270650   1.868489   2.297961
    32  H    3.456881   2.534066   4.072287   4.674192   5.696756
    33  Cl   4.584555   6.504283   3.185069   4.887170   4.277856
    34  H    7.138324   9.636385   6.551824   6.270624   5.086457
    35  H    6.133340   8.829285   5.162402   5.786035   4.761837
    36  O    6.130743   9.428857   5.496490   5.893322   5.166646
    37  H    6.031340   9.427527   5.475021   5.950879   5.399257
    38  H    1.086939   4.269662   2.079989   2.070528   2.947203
    39  H    2.062763   3.628187   1.009157   2.982711   3.195747
    40  H    2.055479   4.723159   1.007665   3.187634   3.446276
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.789252   0.000000
    33  Cl   6.527684   6.852194   0.000000
    34  H    6.709993  10.477092   5.261050   0.000000
    35  H    6.875123   9.234360   3.309207   2.501754   0.000000
    36  O    6.859127   9.268218   4.909191   3.937674   2.689148
    37  H    6.963744   9.018932   5.263727   4.862015   3.521826
    38  H    3.513248   3.674852   5.122433   7.432355   6.363350
    39  H    4.779655   3.848310   3.071164   7.002354   5.583364
    40  H    5.033262   4.158904   3.292370   6.946768   5.281611
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960486   0.000000
    38  H    5.890076   5.633784   0.000000
    39  H    6.269129   6.309973   2.864201   0.000000
    40  H    5.320339   5.160100   2.203102   1.609212   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.86D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.777888    0.224840   -0.249298
      2          6           0        3.982424   -0.653829   -0.647764
      3          6           0        5.307412   -0.132351   -0.102243
      4          1           0        5.448858    0.915959   -0.348771
      5          1           0        6.123967   -0.691773   -0.547638
      6          1           0        5.372474   -0.241614    0.973409
      7          6           0        3.776364   -2.127462   -0.310733
      8          1           0        2.851365   -2.525870   -0.718873
      9          1           0        3.769100   -2.289763    0.763339
     10          1           0        4.587346   -2.715627   -0.726736
     11          6           0        2.274728    0.052559    1.169336
     12          8           0        1.102466   -0.026115    1.446117
     13          7           0        1.629425    0.047690   -1.156118
     14          1           0        1.791443    0.578676   -1.997649
     15          1           0        1.555481   -0.918992   -1.440379
     16         29           0       -0.151330    0.565929   -0.343408
     17          1           0       -4.579850   -1.497049    0.478955
     18          1           0       -4.044329   -0.753333   -1.831730
     19          1           0       -4.206258    0.928211   -1.340500
     20          6           0       -4.519313   -0.088567   -1.116066
     21          6           0       -4.217810   -0.485343    0.325836
     22          1           0       -4.624169    1.461064    1.212814
     23          6           0       -4.927528    0.423464    1.322170
     24          1           0       -4.730707    0.119025    2.345720
     25          8           0       -2.550079   -2.719091   -0.293841
     26          6           0       -2.710467   -0.542226    0.625861
     27          1           0       -5.589176   -0.133712   -1.288267
     28          7           0       -1.998562    0.739454    0.487982
     29          6           0       -1.972805   -1.560286   -0.209114
     30          8           0       -0.901004   -1.321146   -0.729928
     31          1           0       -2.013328   -3.330530   -0.805641
     32          1           0       -5.999073    0.380162    1.159060
     33         17           0        0.162766    2.819711   -0.582465
     34          1           0        4.027594   -0.560091   -1.730805
     35          1           0        3.073540    1.268396   -0.314758
     36          8           0        3.217636    0.043824    2.075049
     37          1           0        2.830625   -0.026687    2.951282
     38          1           0       -2.583427   -0.883524    1.649977
     39          1           0       -2.505176    1.372935   -0.112385
     40          1           0       -1.928288    1.202538    1.380172
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5908204      0.1826991      0.1630306
 Leave Link  202 at Wed Aug  4 08:16:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.1612341262 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2752
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.20D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.21%
 GePol: Cavity surface area                          =    373.062 Ang**2
 GePol: Cavity volume                                =    401.329 Ang**3
 Leave Link  301 at Wed Aug  4 08:16:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.23D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 08:16:46 2021, MaxMem=  4294967296 cpu:        36.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 08:16:47 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001152    0.000033    0.000188 Ang=  -0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999932    0.011499   -0.000304   -0.001707 Ang=   1.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.05D-01
 Max alpha theta=  3.877 degrees.
 Max  beta theta=  3.889 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Wed Aug  4 08:16:49 2021, MaxMem=  4294967296 cpu:        38.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22720512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2735.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   2203   1318.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2735.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.62D-11 for   2159   2157.
 E= -2905.10970098760    
 DIIS: error= 9.59D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10970098760     IErMin= 1 ErrMin= 9.59D-05
 ErrMax= 9.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 2.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   106.438 Goal=   None    Shift=    0.000
 Gap=   324.209 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=6.16D-02              OVMax= 6.72D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  1.00D+00
 E= -2905.10970931253     Delta-E=       -0.000008324930 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10970931253     IErMin= 2 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 2.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-02 0.100D+01
 Coeff:     -0.223D-02 0.100D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.06D-06 MaxDP=2.35D-03 DE=-8.32D-06 OVMax= 1.78D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.57D-06    CP:  1.01D+00  1.05D+00
 E= -2905.10970934229     Delta-E=       -0.000000029766 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10970934229     IErMin= 2 ErrMin= 1.15D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 7.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-01 0.569D+00 0.456D+00
 Coeff:     -0.255D-01 0.569D+00 0.456D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=3.08D-04 DE=-2.98D-08 OVMax= 1.05D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.01D+00  1.04D+00  7.30D-01
 E= -2905.10970952321     Delta-E=       -0.000000180919 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10970952321     IErMin= 4 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 7.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-02 0.981D-01 0.125D+00 0.784D+00
 Coeff:     -0.682D-02 0.981D-01 0.125D+00 0.784D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.10D-07 MaxDP=1.36D-04 DE=-1.81D-07 OVMax= 1.29D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  1.01D+00  1.05D+00  7.60D-01  1.05D+00
 E= -2905.10970952530     Delta-E=       -0.000000002092 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10970952530     IErMin= 5 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.330D-01-0.170D-02 0.435D+00 0.599D+00
 Coeff:      0.177D-03-0.330D-01-0.170D-02 0.435D+00 0.599D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=1.18D-04 DE=-2.09D-09 OVMax= 6.69D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.01D+00  1.04D+00  7.88D-01  1.12D+00  8.52D-01
 E= -2905.10970952614     Delta-E=       -0.000000000837 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10970952614     IErMin= 6 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-10 BMatP= 6.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-03-0.261D-01-0.106D-01 0.185D+00 0.342D+00 0.509D+00
 Coeff:      0.606D-03-0.261D-01-0.106D-01 0.185D+00 0.342D+00 0.509D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.08D-08 MaxDP=1.59D-05 DE=-8.37D-10 OVMax= 2.71D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  1.01D+00  1.04D+00  7.96D-01  1.12D+00  8.07D-01
                    CP:  1.10D+00
 E= -2905.10970952634     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 4.26D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10970952634     IErMin= 7 ErrMin= 4.26D-07
 ErrMax= 4.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 7.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.357D-02-0.368D-02-0.133D-01 0.151D-01 0.157D+00
 Coeff-Com:  0.848D+00
 Coeff:      0.195D-03-0.357D-02-0.368D-02-0.133D-01 0.151D-01 0.157D+00
 Coeff:      0.848D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=8.31D-06 DE=-1.96D-10 OVMax= 3.87D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.01D+00  1.04D+00  7.98D-01  1.12D+00  8.33D-01
                    CP:  1.16D+00  1.12D+00
 E= -2905.10970952636     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10970952636     IErMin= 8 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 6.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-04 0.333D-02 0.788D-03-0.325D-01-0.509D-01-0.480D-01
 Coeff-Com:  0.196D+00 0.932D+00
 Coeff:     -0.471D-04 0.333D-02 0.788D-03-0.325D-01-0.509D-01-0.480D-01
 Coeff:      0.196D+00 0.932D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.53D-06 DE=-2.64D-11 OVMax= 4.00D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.01D+00  1.04D+00  7.98D-01  1.12D+00  8.41D-01
                    CP:  1.19D+00  1.24D+00  1.44D+00
 E= -2905.10970952641     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 3.38D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10970952641     IErMin= 9 ErrMin= 3.38D-07
 ErrMax= 3.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 3.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.261D-02 0.255D-02 0.771D-02-0.108D-01-0.105D+00
 Coeff-Com: -0.546D+00 0.932D-02 0.164D+01
 Coeff:     -0.136D-03 0.261D-02 0.255D-02 0.771D-02-0.108D-01-0.105D+00
 Coeff:     -0.546D+00 0.932D-02 0.164D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=6.21D-06 DE=-4.64D-11 OVMax= 7.81D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.01D+00  1.04D+00  7.99D-01  1.12D+00  8.24D-01
                    CP:  1.21D+00  1.47D+00  2.20D+00  2.61D+00
 E= -2905.10970952648     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 2.52D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10970952648     IErMin=10 ErrMin= 2.52D-07
 ErrMax= 2.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-04-0.372D-02-0.430D-03 0.397D-01 0.593D-01 0.322D-01
 Coeff-Com: -0.354D+00-0.117D+01 0.336D+00 0.206D+01
 Coeff:      0.340D-04-0.372D-02-0.430D-03 0.397D-01 0.593D-01 0.322D-01
 Coeff:     -0.354D+00-0.117D+01 0.336D+00 0.206D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.15D-08 MaxDP=1.45D-05 DE=-6.73D-11 OVMax= 1.47D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.24D-08    CP:  1.01D+00  1.04D+00  8.00D-01  1.11D+00  8.13D-01
                    CP:  1.19D+00  1.68D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2905.10970952653     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 8.49D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10970952653     IErMin=11 ErrMin= 8.49D-08
 ErrMax= 8.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-04-0.249D-02-0.101D-02 0.144D-01 0.276D-01 0.544D-01
 Coeff-Com:  0.323D-01-0.463D+00-0.426D+00 0.844D+00 0.919D+00
 Coeff:      0.620D-04-0.249D-02-0.101D-02 0.144D-01 0.276D-01 0.544D-01
 Coeff:      0.323D-01-0.463D+00-0.426D+00 0.844D+00 0.919D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=3.69D-06 DE=-4.82D-11 OVMax= 5.28D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.75D-09    CP:  1.01D+00  1.04D+00  8.00D-01  1.11D+00  8.04D-01
                    CP:  1.20D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.44D+00
 E= -2905.10970952661     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10970952661     IErMin=12 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 2.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.869D-05 0.140D-03-0.168D-03-0.459D-02-0.674D-02 0.117D-01
 Coeff-Com:  0.716D-01 0.118D+00-0.196D+00-0.171D+00 0.243D+00 0.934D+00
 Coeff:      0.869D-05 0.140D-03-0.168D-03-0.459D-02-0.674D-02 0.117D-01
 Coeff:      0.716D-01 0.118D+00-0.196D+00-0.171D+00 0.243D+00 0.934D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.80D-09 MaxDP=1.04D-06 DE=-8.28D-11 OVMax= 1.22D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.27D-09    CP:  1.01D+00  1.04D+00  8.01D-01  1.11D+00  8.01D-01
                    CP:  1.21D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.21D+00
 E= -2905.10970952664     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10970952664     IErMin=13 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 5.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-05 0.510D-03 0.102D-03-0.465D-02-0.810D-02-0.277D-02
 Coeff-Com:  0.302D-01 0.145D+00-0.166D-01-0.242D+00-0.684D-01 0.434D+00
 Coeff-Com:  0.733D+00
 Coeff:     -0.642D-05 0.510D-03 0.102D-03-0.465D-02-0.810D-02-0.277D-02
 Coeff:      0.302D-01 0.145D+00-0.166D-01-0.242D+00-0.684D-01 0.434D+00
 Coeff:      0.733D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.31D-09 MaxDP=4.48D-07 DE=-3.64D-11 OVMax= 2.46D-07

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2905.10970953     A.U. after   13 cycles
            NFock= 13  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718194007D+03 PE=-1.118665067158D+04 EE= 3.224661533916D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 08:22:55 2021, MaxMem=  4294967296 cpu:      5814.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14290778D+03


 **** Warning!!: The largest beta MO coefficient is  0.14130249D+03

 Leave Link  801 at Wed Aug  4 08:22:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 08:23:01 2021, MaxMem=  4294967296 cpu:        76.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 08:23:01 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 08:37:18 2021, MaxMem=  4294967296 cpu:     13683.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 4.63D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-01 1.66D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.64D-03 7.68D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.81D-05 6.75D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-07 4.76D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.19D-09 4.11D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-11 4.40D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-13 4.38D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D-14 5.74D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.33D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 09:59:29 2021, MaxMem=  4294967296 cpu:     78864.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Aug  4 09:59:50 2021, MaxMem=  4294967296 cpu:       325.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 09:59:50 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 10:09:50 2021, MaxMem=  4294967296 cpu:      9595.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.27471956D-01-3.41176438D+00 2.74952075D-01
 Polarizability= 2.39937578D+02 2.67642370D+00 2.13680739D+02
                -6.78553883D+00 7.67937624D-01 1.96107649D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012634    0.000040949   -0.000004977
      2        6           0.000001058   -0.000001594   -0.000001847
      3        6           0.000004098    0.000004265   -0.000001420
      4        1          -0.000002440   -0.000007700   -0.000005481
      5        1          -0.000002084   -0.000001244   -0.000002413
      6        1           0.000000267   -0.000002693    0.000000572
      7        6          -0.000003074    0.000003072    0.000007558
      8        1          -0.000017319    0.000017264    0.000005785
      9        1           0.000001113    0.000003046    0.000005109
     10        1          -0.000000765    0.000009989    0.000002754
     11        6           0.000002398    0.000009229    0.000000856
     12        8          -0.000031004    0.000017286   -0.000025218
     13        7           0.000004511    0.000015675    0.000009061
     14        1          -0.000009470   -0.000014779   -0.000011840
     15        1           0.000008194   -0.000036499   -0.000001781
     16       29          -0.000013088   -0.000011867   -0.000008710
     17        1          -0.000004272   -0.000000437    0.000006354
     18        1          -0.000010759   -0.000001292    0.000012033
     19        1          -0.000002605    0.000020207   -0.000006740
     20        6           0.000012135   -0.000033951   -0.000037598
     21        6           0.000002243    0.000002941    0.000003667
     22        1          -0.000000208   -0.000001906    0.000007465
     23        6          -0.000002997   -0.000005268    0.000008001
     24        1           0.000001475   -0.000006042    0.000011560
     25        8           0.000001509    0.000010603    0.000001478
     26        6           0.000010735   -0.000013275   -0.000004212
     27        1           0.000000074    0.000006016    0.000000887
     28        7           0.000013114    0.000031415    0.000039608
     29        6           0.000000170   -0.000010250    0.000014167
     30        8           0.000032723   -0.000003377   -0.000002179
     31        1          -0.000001732    0.000009525    0.000009185
     32        1          -0.000000978   -0.000003623   -0.000000628
     33       17          -0.000048350   -0.000011826   -0.000025485
     34        1          -0.000005796    0.000000302   -0.000001092
     35        1           0.000024942    0.000023911   -0.000005797
     36        8           0.000006746   -0.000021635   -0.000002167
     37        1          -0.000000719   -0.000015268    0.000000802
     38        1           0.000010830    0.000002765    0.000001286
     39        1           0.000027858   -0.000024527    0.000004522
     40        1          -0.000021167    0.000000593   -0.000003125
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000048350 RMS     0.000013905
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 10:09:51 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000063073 RMS     0.000014088
 Search for a local minimum.
 Step number  12 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14088D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00039   0.00108   0.00202   0.00207   0.00238
     Eigenvalues ---    0.00256   0.00293   0.00307   0.00377   0.00640
     Eigenvalues ---    0.00728   0.00999   0.01194   0.01932   0.01997
     Eigenvalues ---    0.02010   0.02169   0.02863   0.03021   0.03414
     Eigenvalues ---    0.03475   0.03750   0.03840   0.03967   0.04096
     Eigenvalues ---    0.04366   0.04511   0.04542   0.04553   0.04629
     Eigenvalues ---    0.04654   0.04678   0.04764   0.04769   0.04821
     Eigenvalues ---    0.04864   0.04871   0.04913   0.04980   0.05002
     Eigenvalues ---    0.05096   0.05149   0.05615   0.05682   0.05949
     Eigenvalues ---    0.06286   0.07301   0.07974   0.08447   0.09407
     Eigenvalues ---    0.10252   0.12532   0.12637   0.12821   0.12981
     Eigenvalues ---    0.13294   0.13641   0.13755   0.14069   0.14295
     Eigenvalues ---    0.15066   0.15314   0.15572   0.15652   0.15968
     Eigenvalues ---    0.16231   0.17097   0.17319   0.18472   0.19138
     Eigenvalues ---    0.19478   0.19508   0.20467   0.21347   0.24832
     Eigenvalues ---    0.25412   0.25546   0.27264   0.28050   0.30537
     Eigenvalues ---    0.30566   0.31181   0.31696   0.31870   0.33723
     Eigenvalues ---    0.34290   0.34857   0.34872   0.35021   0.35050
     Eigenvalues ---    0.35175   0.35230   0.35283   0.35366   0.35496
     Eigenvalues ---    0.35611   0.35696   0.35801   0.36135   0.36146
     Eigenvalues ---    0.36240   0.36283   0.38217   0.46868   0.47225
     Eigenvalues ---    0.47623   0.47865   0.48401   0.50215   0.54949
     Eigenvalues ---    0.55104   0.74086   0.81472   0.88748
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-2.91070793D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.62D-04 SmlDif=  1.00D-05
 RMS Error=  0.1424856562D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96927    0.03073
 Iteration  1 RMS(Cart)=  0.00825925 RMS(Int)=  0.00001808
 Iteration  2 RMS(Cart)=  0.00003415 RMS(Int)=  0.00000825
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000825
 ITry= 1 IFail=0 DXMaxC= 3.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91639   0.00002   0.00000  -0.00008  -0.00008   2.91631
    R2        2.86303   0.00001   0.00000   0.00014   0.00014   2.86317
    R3        2.78545   0.00000   0.00001  -0.00017  -0.00016   2.78529
    R4        2.05338   0.00001   0.00001   0.00005   0.00006   2.05344
    R5        2.88152   0.00000   0.00000   0.00005   0.00006   2.88158
    R6        2.88308  -0.00002   0.00000   0.00000   0.00000   2.88308
    R7        2.05608   0.00000   0.00000   0.00000   0.00001   2.05608
    R8        2.05254  -0.00001   0.00000  -0.00001  -0.00001   2.05253
    R9        2.05111   0.00000   0.00000   0.00001   0.00001   2.05112
   R10        2.04684   0.00000   0.00000   0.00000   0.00000   2.04684
   R11        2.05358  -0.00002   0.00000  -0.00004  -0.00004   2.05354
   R12        2.05279   0.00000   0.00000  -0.00005  -0.00005   2.05273
   R13        2.04989   0.00000   0.00000   0.00001   0.00001   2.04989
   R14        2.28101  -0.00003   0.00001  -0.00010  -0.00009   2.28093
   R15        2.47075   0.00001  -0.00001   0.00012   0.00011   2.47086
   R16        1.90513  -0.00002   0.00000  -0.00001  -0.00001   1.90512
   R17        1.90923   0.00003   0.00001   0.00005   0.00006   1.90929
   R18        3.82648   0.00000  -0.00004  -0.00028  -0.00032   3.82616
   R19        3.84204   0.00002  -0.00011   0.00007  -0.00003   3.84201
   R20        3.90605   0.00003   0.00028  -0.00086  -0.00059   3.90546
   R21        4.32386   0.00001  -0.00009   0.00047   0.00038   4.32423
   R22        2.05109   0.00000   0.00000   0.00001   0.00001   2.05110
   R23        2.05251   0.00002  -0.00001   0.00005   0.00004   2.05254
   R24        2.05469   0.00002  -0.00001   0.00007   0.00007   2.05476
   R25        2.88294  -0.00003  -0.00004  -0.00008  -0.00012   2.88282
   R26        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R27        2.87978  -0.00002   0.00000  -0.00005  -0.00005   2.87973
   R28        2.90633  -0.00001  -0.00010  -0.00006  -0.00016   2.90617
   R29        2.05329   0.00000   0.00000   0.00001   0.00001   2.05330
   R30        2.05196  -0.00001   0.00001  -0.00002  -0.00001   2.05195
   R31        2.04989   0.00000   0.00000  -0.00001  -0.00001   2.04988
   R32        2.45173  -0.00001  -0.00002  -0.00012  -0.00014   2.45160
   R33        1.81640   0.00000   0.00000   0.00002   0.00002   1.81642
   R34        2.78279   0.00001  -0.00008   0.00007   0.00000   2.78280
   R35        2.85203  -0.00001   0.00004  -0.00004   0.00000   2.85203
   R36        2.05402   0.00000   0.00004   0.00001   0.00005   2.05407
   R37        1.90703   0.00000   0.00003   0.00000   0.00003   1.90706
   R38        1.90421   0.00001  -0.00001   0.00002   0.00001   1.90423
   R39        2.29677  -0.00001   0.00002   0.00005   0.00006   2.29683
   R40        1.81505   0.00001   0.00000  -0.00001  -0.00001   1.81505
    A1        2.02220   0.00000   0.00003   0.00051   0.00055   2.02275
    A2        1.96152  -0.00002   0.00004   0.00044   0.00048   1.96200
    A3        1.89534   0.00001  -0.00001   0.00031   0.00030   1.89563
    A4        1.87930   0.00003  -0.00002  -0.00049  -0.00051   1.87879
    A5        1.82966  -0.00001  -0.00002  -0.00021  -0.00023   1.82943
    A6        1.86540   0.00000  -0.00004  -0.00070  -0.00074   1.86466
    A7        1.97265  -0.00001  -0.00001  -0.00018  -0.00019   1.97245
    A8        1.96869   0.00003   0.00001   0.00047   0.00048   1.96917
    A9        1.81353   0.00000   0.00001   0.00008   0.00009   1.81363
   A10        1.94836  -0.00001   0.00000  -0.00013  -0.00013   1.94822
   A11        1.86563   0.00001  -0.00001  -0.00001  -0.00002   1.86561
   A12        1.88464  -0.00001   0.00000  -0.00023  -0.00024   1.88441
   A13        1.94124   0.00001   0.00000   0.00009   0.00009   1.94133
   A14        1.90778   0.00000   0.00000   0.00005   0.00005   1.90783
   A15        1.95302   0.00000   0.00000  -0.00008  -0.00008   1.95294
   A16        1.88214   0.00000   0.00000  -0.00002  -0.00002   1.88212
   A17        1.89119   0.00000   0.00001  -0.00001  -0.00001   1.89118
   A18        1.88634   0.00000   0.00000  -0.00004  -0.00004   1.88629
   A19        1.96721  -0.00001  -0.00002  -0.00001  -0.00002   1.96719
   A20        1.94297   0.00001   0.00000   0.00006   0.00006   1.94303
   A21        1.91561  -0.00001   0.00000  -0.00013  -0.00013   1.91548
   A22        1.88692   0.00001   0.00001   0.00009   0.00010   1.88702
   A23        1.86874   0.00000   0.00000  -0.00005  -0.00005   1.86869
   A24        1.87882   0.00000   0.00000   0.00004   0.00004   1.87886
   A25        2.14677   0.00001  -0.00002  -0.00022  -0.00024   2.14653
   A26        1.99313   0.00001   0.00001   0.00027   0.00028   1.99341
   A27        2.14254  -0.00003   0.00001  -0.00005  -0.00004   2.14250
   A28        1.90183  -0.00004  -0.00001  -0.00006  -0.00007   1.90176
   A29        1.92315   0.00000   0.00002   0.00034   0.00037   1.92352
   A30        1.99054   0.00004  -0.00011  -0.00117  -0.00127   1.98927
   A31        1.85548   0.00001   0.00001   0.00011   0.00012   1.85559
   A32        1.91937   0.00000   0.00009   0.00051   0.00061   1.91998
   A33        1.86862  -0.00002   0.00000   0.00035   0.00036   1.86898
   A34        1.58105   0.00005   0.00007  -0.00026  -0.00021   1.58083
   A35        1.66036  -0.00006   0.00010  -0.00086  -0.00075   1.65961
   A36        1.39475  -0.00003  -0.00018  -0.00017  -0.00031   1.39443
   A37        1.65427   0.00004   0.00019   0.00037   0.00055   1.65482
   A38        2.76390   0.00002  -0.00035   0.00677   0.00641   2.77032
   A39        1.88644   0.00000   0.00006   0.00003   0.00009   1.88653
   A40        1.95752  -0.00001  -0.00001   0.00007   0.00006   1.95758
   A41        1.87684   0.00000   0.00000   0.00001   0.00001   1.87685
   A42        1.96211   0.00000  -0.00003  -0.00007  -0.00009   1.96202
   A43        1.86520  -0.00001  -0.00002  -0.00010  -0.00012   1.86508
   A44        1.91154   0.00001  -0.00001   0.00005   0.00004   1.91158
   A45        1.88582   0.00000  -0.00001   0.00007   0.00006   1.88588
   A46        1.88420   0.00001   0.00001   0.00010   0.00011   1.88431
   A47        1.83892   0.00000  -0.00001  -0.00002  -0.00003   1.83889
   A48        1.95066  -0.00001  -0.00005  -0.00015  -0.00019   1.95046
   A49        1.96892   0.00001   0.00011   0.00001   0.00012   1.96904
   A50        1.92940   0.00000  -0.00006   0.00001  -0.00005   1.92934
   A51        1.95376  -0.00001  -0.00005  -0.00017  -0.00023   1.95353
   A52        1.94407  -0.00001   0.00001   0.00003   0.00003   1.94411
   A53        1.91552   0.00001   0.00003   0.00006   0.00009   1.91561
   A54        1.88809   0.00001   0.00002   0.00009   0.00011   1.88821
   A55        1.87421   0.00000   0.00000   0.00002   0.00002   1.87423
   A56        1.88557   0.00000  -0.00001  -0.00001  -0.00002   1.88554
   A57        1.93315  -0.00001  -0.00002   0.00000  -0.00002   1.93313
   A58        2.00794   0.00001   0.00030   0.00006   0.00034   2.00829
   A59        1.97802   0.00001   0.00049   0.00010   0.00057   1.97859
   A60        1.88596  -0.00001  -0.00008   0.00006  -0.00002   1.88594
   A61        1.87446  -0.00001  -0.00021  -0.00030  -0.00046   1.87400
   A62        1.88074   0.00001  -0.00033   0.00001  -0.00032   1.88042
   A63        1.82589   0.00001  -0.00027   0.00007  -0.00021   1.82568
   A64        1.98585   0.00002  -0.00038  -0.00025  -0.00056   1.98529
   A65        1.84047   0.00002   0.00002   0.00084   0.00085   1.84132
   A66        1.91550  -0.00003   0.00035  -0.00051  -0.00017   1.91533
   A67        1.93838  -0.00002   0.00004  -0.00042  -0.00040   1.93798
   A68        1.92922   0.00000  -0.00001   0.00021   0.00017   1.92939
   A69        1.84759   0.00001  -0.00001   0.00017   0.00019   1.84777
   A70        2.00551   0.00001   0.00013   0.00028   0.00039   2.00590
   A71        2.14139   0.00000   0.00004  -0.00002   0.00001   2.14140
   A72        2.13574  -0.00001  -0.00018  -0.00026  -0.00041   2.13533
   A73        2.00351   0.00003  -0.00017   0.00027   0.00012   2.00364
   A74        1.91970   0.00001   0.00001  -0.00012  -0.00011   1.91959
   A75        2.97579   0.00001  -0.00011  -0.00043  -0.00053   2.97527
   A76        3.09040   0.00004  -0.00055   0.00273   0.00218   3.09258
    D1       -1.35400   0.00002   0.00002  -0.00042  -0.00040  -1.35440
    D2        0.87682   0.00002   0.00002  -0.00037  -0.00034   0.87648
    D3        2.91335   0.00002   0.00003  -0.00037  -0.00034   2.91301
    D4        2.75842   0.00000  -0.00002  -0.00055  -0.00057   2.75786
    D5       -1.29394   0.00000  -0.00002  -0.00049  -0.00051  -1.29445
    D6        0.74258   0.00000  -0.00001  -0.00049  -0.00050   0.74208
    D7        0.69845   0.00001   0.00001  -0.00015  -0.00014   0.69831
    D8        2.92927   0.00001   0.00001  -0.00009  -0.00008   2.92919
    D9       -1.31739   0.00001   0.00002  -0.00010  -0.00007  -1.31746
   D10       -2.37297  -0.00002  -0.00025  -0.00496  -0.00521  -2.37818
   D11        0.80881  -0.00002  -0.00022  -0.00489  -0.00511   0.80370
   D12       -0.16028  -0.00002  -0.00018  -0.00440  -0.00458  -0.16485
   D13        3.02150  -0.00002  -0.00015  -0.00432  -0.00447   3.01702
   D14        1.82164  -0.00002  -0.00024  -0.00549  -0.00573   1.81590
   D15       -1.27978  -0.00002  -0.00021  -0.00542  -0.00563  -1.28540
   D16       -1.38112   0.00001   0.00042   0.00802   0.00844  -1.37268
   D17        0.64837   0.00001   0.00044   0.00831   0.00875   0.65713
   D18        2.75025   0.00001   0.00039   0.00822   0.00860   2.75886
   D19        2.65431   0.00000   0.00036   0.00741   0.00777   2.66208
   D20       -1.59938   0.00000   0.00038   0.00770   0.00808  -1.59130
   D21        0.50250   0.00001   0.00033   0.00761   0.00793   0.51043
   D22        0.69647   0.00000   0.00041   0.00821   0.00861   0.70508
   D23        2.72596   0.00000   0.00042   0.00850   0.00892   2.73488
   D24       -1.45535   0.00001   0.00037   0.00840   0.00877  -1.44657
   D25       -0.90360   0.00001  -0.00004  -0.00020  -0.00024  -0.90383
   D26       -2.97993   0.00000  -0.00003  -0.00027  -0.00031  -2.98024
   D27        1.21435   0.00001  -0.00003  -0.00021  -0.00024   1.21412
   D28        3.13819  -0.00001  -0.00004  -0.00057  -0.00061   3.13758
   D29        1.06185  -0.00001  -0.00004  -0.00064  -0.00068   1.06117
   D30       -1.02705  -0.00001  -0.00003  -0.00058  -0.00061  -1.02766
   D31        1.08090   0.00001  -0.00003  -0.00021  -0.00024   1.08066
   D32       -0.99544   0.00000  -0.00003  -0.00028  -0.00031  -0.99574
   D33       -3.08433   0.00001  -0.00002  -0.00022  -0.00024  -3.08457
   D34        0.93019   0.00001   0.00003  -0.00013  -0.00010   0.93009
   D35       -1.19354   0.00000   0.00003  -0.00028  -0.00026  -1.19380
   D36        3.01132   0.00000   0.00002  -0.00028  -0.00026   3.01106
   D37       -3.10949   0.00001   0.00002  -0.00010  -0.00008  -3.10957
   D38        1.04997   0.00000   0.00002  -0.00026  -0.00024   1.04973
   D39       -1.02836   0.00000   0.00001  -0.00026  -0.00024  -1.02860
   D40       -1.06366   0.00000   0.00001  -0.00034  -0.00033  -1.06398
   D41        3.09580   0.00000   0.00001  -0.00049  -0.00049   3.09532
   D42        1.01748   0.00000   0.00000  -0.00049  -0.00049   1.01699
   D43        3.09539   0.00001  -0.00004  -0.00009  -0.00013   3.09526
   D44       -0.00614   0.00001  -0.00001  -0.00001  -0.00002  -0.00616
   D45       -2.15440  -0.00003  -0.00020  -0.00748  -0.00769  -2.16209
   D46        1.35190  -0.00004   0.00012  -0.01421  -0.01409   1.33781
   D47        1.98652  -0.00001  -0.00018  -0.00696  -0.00714   1.97937
   D48       -0.79037  -0.00002   0.00014  -0.01369  -0.01355  -0.80392
   D49       -0.02228  -0.00002  -0.00024  -0.00754  -0.00778  -0.03007
   D50       -2.79917  -0.00003   0.00008  -0.01427  -0.01418  -2.81336
   D51       -1.91093  -0.00003   0.00273  -0.00584  -0.00311  -1.91404
   D52        2.26176  -0.00002   0.00294  -0.00488  -0.00195   2.25981
   D53        0.22861  -0.00002   0.00265  -0.00520  -0.00254   0.22607
   D54        2.16508   0.00000   0.00269  -0.00539  -0.00269   2.16240
   D55        0.05458   0.00001   0.00290  -0.00443  -0.00153   0.05305
   D56       -1.97856   0.00001   0.00261  -0.00475  -0.00213  -1.98069
   D57        0.17651   0.00000   0.00257  -0.00504  -0.00246   0.17405
   D58       -1.93398   0.00001   0.00278  -0.00407  -0.00131  -1.93529
   D59        2.31606   0.00001   0.00248  -0.00439  -0.00190   2.31416
   D60        0.20653   0.00001   0.00293   0.00235   0.00528   0.21182
   D61       -1.92196   0.00001   0.00309   0.00244   0.00554  -1.91642
   D62        2.37839   0.00001   0.00292   0.00204   0.00497   2.38336
   D63        2.97868   0.00003   0.00255   0.00933   0.01188   2.99056
   D64        0.85019   0.00003   0.00271   0.00942   0.01214   0.86233
   D65       -1.13265   0.00002   0.00254   0.00902   0.01157  -1.12108
   D66        2.96005   0.00003  -0.00219   0.00135  -0.00084   2.95922
   D67       -0.13035  -0.00001  -0.00164  -0.00138  -0.00302  -0.13337
   D68       -1.48062  -0.00001  -0.00197   0.00308   0.00111  -1.47951
   D69       -1.03636   0.00000  -0.00013  -0.00128  -0.00141  -1.03777
   D70       -3.10696   0.00000  -0.00011  -0.00135  -0.00147  -3.10842
   D71        0.98930   0.00000  -0.00009  -0.00125  -0.00134   0.98796
   D72        3.11671   0.00000  -0.00020  -0.00131  -0.00151   3.11521
   D73        1.04611   0.00000  -0.00017  -0.00139  -0.00156   1.04455
   D74       -1.14082   0.00000  -0.00015  -0.00128  -0.00143  -1.14225
   D75        1.04602   0.00000  -0.00014  -0.00118  -0.00133   1.04469
   D76       -1.02458   0.00000  -0.00012  -0.00126  -0.00138  -1.02597
   D77        3.07167   0.00000  -0.00010  -0.00116  -0.00125   3.07042
   D78       -3.12392   0.00000   0.00029  -0.00041  -0.00012  -3.12404
   D79        1.04277   0.00000   0.00029  -0.00042  -0.00013   1.04264
   D80       -1.04459   0.00000   0.00027  -0.00046  -0.00019  -1.04478
   D81       -1.05236   0.00000   0.00025  -0.00035  -0.00009  -1.05245
   D82        3.11433   0.00000   0.00025  -0.00036  -0.00010   3.11423
   D83        1.02697   0.00000   0.00024  -0.00040  -0.00015   1.02681
   D84        1.15626   0.00000   0.00032  -0.00044  -0.00012   1.15614
   D85       -0.96023   0.00000   0.00032  -0.00046  -0.00014  -0.96037
   D86       -3.04760   0.00000   0.00031  -0.00049  -0.00019  -3.04778
   D87       -3.13599   0.00000   0.00015  -0.00053  -0.00037  -3.13635
   D88        0.98080   0.00000  -0.00025  -0.00025  -0.00051   0.98029
   D89       -1.03412   0.00000  -0.00015  -0.00043  -0.00057  -1.03469
   D90        1.09375  -0.00001   0.00011  -0.00061  -0.00049   1.09326
   D91       -1.07265   0.00000  -0.00030  -0.00033  -0.00063  -1.07328
   D92       -3.08757   0.00000  -0.00019  -0.00051  -0.00070  -3.08826
   D93       -1.10467   0.00000   0.00013  -0.00042  -0.00028  -1.10495
   D94        3.01212   0.00001  -0.00027  -0.00014  -0.00043   3.01170
   D95        0.99720   0.00000  -0.00017  -0.00032  -0.00049   0.99672
   D96       -3.09916  -0.00001   0.00044  -0.00014   0.00030  -3.09886
   D97        0.00768   0.00000   0.00007  -0.00004   0.00003   0.00772
   D98       -2.45874  -0.00002  -0.00429  -0.00271  -0.00700  -2.46574
   D99       -0.38539   0.00001  -0.00449  -0.00210  -0.00658  -0.39197
   D100       1.65998   0.00000  -0.00447  -0.00201  -0.00649   1.65349
   D101      -0.23873  -0.00001  -0.00357  -0.00278  -0.00636  -0.24509
   D102       1.83462   0.00001  -0.00377  -0.00217  -0.00594   1.82868
   D103      -2.40320   0.00000  -0.00376  -0.00209  -0.00585  -2.40904
   D104       1.71972  -0.00001  -0.00413  -0.00284  -0.00696   1.71276
   D105      -2.49012   0.00001  -0.00433  -0.00223  -0.00654  -2.49666
   D106      -0.44475   0.00001  -0.00431  -0.00214  -0.00645  -0.45120
   D107      -0.79604   0.00001   0.00267   0.00184   0.00451  -0.79154
   D108       2.38017   0.00001   0.00302   0.00174   0.00476   2.38493
   D109      -3.03345   0.00001   0.00206   0.00193   0.00400  -3.02945
   D110       0.14277   0.00000   0.00242   0.00183   0.00425   0.14702
   D111       1.25426   0.00000   0.00265   0.00201   0.00465   1.25891
   D112      -1.85271   0.00000   0.00301   0.00191   0.00491  -1.84780
   D113      -3.07906   0.00000   0.00033  -0.00004   0.00029  -3.07877
   D114       0.02522   0.00001  -0.00005   0.00008   0.00002   0.02524
         Item               Value     Threshold  Converged?
 Maximum Force            0.000063     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.032065     0.001800     NO 
 RMS     Displacement     0.008255     0.001200     NO 
 Predicted change in Energy=-2.245546D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 10:09:51 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.829743    0.173657   -0.048043
      2          6           0       -3.992575   -0.367880    0.809957
      3          6           0       -5.358344   -0.153263    0.166660
      4          1           0       -5.496480    0.883411   -0.126516
      5          1           0       -6.135358   -0.402776    0.882271
      6          1           0       -5.494932   -0.776412   -0.708686
      7          6           0       -3.791189   -1.820537    1.230526
      8          1           0       -2.835446   -1.986926    1.720171
      9          1           0       -3.855428   -2.491084    0.378351
     10          1           0       -4.564208   -2.108751    1.934850
     11          6           0       -2.421353   -0.685748   -1.227127
     12          8           0       -1.269394   -0.911425   -1.508097
     13          7           0       -1.619831    0.441519    0.749941
     14          1           0       -1.734603    1.317887    1.234881
     15          1           0       -1.508691   -0.265243    1.463344
     16         29           0        0.090804    0.467855   -0.332881
     17          1           0        4.496218   -1.801162   -0.340749
     18          1           0        4.110116   -0.006968    1.336684
     19          1           0        4.205701    1.211721    0.071324
     20          6           0        4.520957    0.210514    0.355026
     21          6           0        4.125913   -0.838760   -0.679473
     22          1           0        4.429307    0.412439   -2.435043
     23          6           0        4.745001   -0.549951   -2.041658
     24          1           0        4.482396   -1.314888   -2.766209
     25          8           0        2.552476   -2.446804    1.077968
     26          6           0        2.602623   -1.009348   -0.804222
     27          1           0        5.600958    0.236169    0.451138
     28          7           0        1.876435    0.186604   -1.263438
     29          6           0        1.945640   -1.472684    0.473067
     30          8           0        0.906140   -0.992686    0.880877
     31          1           0        2.064696   -2.718583    1.860351
     32          1           0        5.826056   -0.526034   -1.955459
     33         17           0       -0.265761    2.544617   -1.225167
     34          1           0       -3.965104    0.248007    1.706473
     35          1           0       -3.133736    1.120395   -0.486272
     36          8           0       -3.423292   -1.124097   -1.943778
     37          1           0       -3.095327   -1.624879   -2.694899
     38          1           0        2.410206   -1.807508   -1.516553
     39          1           0        2.408962    1.024874   -1.084151
     40          1           0        1.739083    0.155538   -2.261222
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543245   0.000000
     3  C    2.558671   1.524866   0.000000
     4  H    2.760687   2.168973   1.086152   0.000000
     5  H    3.482075   2.144287   1.085407   1.755019   0.000000
     6  H    2.905566   2.174914   1.083144   1.758959   1.755247
     7  C    2.556547   1.525663   2.523408   3.472883   2.761604
     8  H    2.791905   2.188320   3.484355   4.327839   3.755133
     9  H    2.886986   2.170964   2.787288   3.786180   3.132578
    10  H    3.485631   2.150066   2.753377   3.751186   2.546917
    11  C    1.515123   2.592197   3.294252   3.623536   4.280592
    12  O    2.396633   3.617254   4.483205   4.795671   5.445198
    13  N    1.473912   2.507716   3.830204   3.998982   4.595686
    14  H    2.038256   2.849704   4.054242   4.024164   4.738318
    15  H    2.054776   2.570433   4.063712   4.444043   4.665041
    16  Cu   2.949116   4.321865   5.507136   5.606516   6.403100
    17  H    7.593109   8.685507  10.004271  10.349244  10.792668
    18  H    7.078965   8.127810   9.541598   9.758095  10.263181
    19  H    7.112616   8.381673   9.661430   9.709750  10.497701
    20  C    7.361835   8.545275   9.887791  10.051553  10.686962
    21  C    7.057255   8.267404   9.546569   9.790918  10.388590
    22  H    7.645168   9.059085  10.143322  10.201587  11.103211
    23  C    7.866058   9.192937  10.349474  10.517140  11.267353
    24  H    7.941761   9.247211  10.333985  10.553600  11.264104
    25  O    6.091224   6.872514   8.286850   8.793566   8.927195
    26  C    5.610875   6.820095   8.065513   8.344897   8.919894
    27  H    8.445698   9.619226  10.969908  11.131296  11.761600
    28  N    4.860603   6.249136   7.382595   7.492531   8.315062
    29  C    5.078019   6.049502   7.428522   7.829165   8.161781
    30  O    4.022446   4.938909   6.360699   6.747453   7.066165
    31  H    5.996879   6.581767   8.034362   8.607751   8.576741
    32  H    8.891044  10.201865  11.390046  11.555579  12.294037
    33  Cl   3.685251   5.149127   5.928756   5.597059   6.897869
    34  H    2.091148   1.088032   2.114985   2.471578   2.410981
    35  H    1.086632   2.152389   2.645261   2.401696   3.633551
    36  O    2.372820   2.911872   3.023390   3.410372   3.982732
    37  H    3.211092   3.830028   3.933881   4.318987   4.850925
    38  H    5.791252   6.962814   8.119119   8.466932   8.986339
    39  H    5.407598   6.819610   7.955097   7.964489   8.883153
    40  H    5.076678   6.523650   7.507559   7.578928   8.497063
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784507   0.000000
     8  H    3.799679   1.086684   0.000000
     9  H    2.609545   1.086260   1.759267   0.000000
    10  H    3.103170   1.084757   1.746295   1.752495   0.000000
    11  C    3.118315   3.033851   3.248246   2.809513   4.076134
    12  O    4.302610   3.832230   3.745789   3.569535   4.913581
    13  N    4.315942   3.172169   2.883818   3.706228   4.071516
    14  H    4.722670   3.752236   3.516980   4.442950   4.498719
    15  H    4.568274   2.771812   2.188705   3.411561   3.599587
    16  Cu   5.734970   4.769786   4.336348   4.983364   5.783654
    17  H   10.050303   8.435070   7.618084   8.410891   9.346887
    18  H    9.850509   8.107461   7.232436   8.398757   8.945345
    19  H    9.932944   8.630677   7.907451   8.876194   9.560835
    20  C   10.120452   8.601363   7.798014   8.801307   9.508684
    21  C    9.621091   8.203200   7.452321   8.218939   9.163284
    22  H   10.143185   9.273572   8.706285   9.218593  10.311920
    23  C   10.328811   9.229741   8.583673   9.142856  10.242259
    24  H   10.201492   9.202270   8.609881   8.988381  10.226007
    25  O    8.410893   6.376329   5.445513   6.446135   7.176052
    26  C    8.101469   6.758629   6.074604   6.730561   7.750786
    27  H   11.202201   9.646239   8.816207   9.842075  10.537109
    28  N    7.454677   6.509258   5.985647   6.536033   7.548483
    29  C    7.565940   5.797064   4.967745   5.890543   6.702202
    30  O    6.599031   4.782520   3.961363   5.016997   5.681653
    31  H    8.217053   5.957731   4.956447   6.107041   6.657313
    32  H   11.392187  10.213601   9.521874  10.150824  11.207011
    33  Cl   6.216126   6.124838   5.984411   6.388682   7.079279
    34  H    3.036907   2.129706   2.504244   3.046072   2.442416
    35  H    3.036872   3.468245   3.822671   3.783014   4.281994
    36  O    2.436807   3.270563   3.809798   2.729043   4.161129
    37  H    3.228474   3.991425   4.437507   3.282214   4.881222
    38  H    8.012928   6.782618   6.166477   6.581497   7.787515
    39  H    8.115242   7.203886   6.666256   7.330992   8.219433
    40  H    7.457203   6.832356   6.431793   6.728336   7.903512
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207014   0.000000
    13  N    2.412874   2.655559   0.000000
    14  H    3.247716   3.565133   1.008148   0.000000
    15  H    2.872004   3.050291   1.010351   1.615405   0.000000
    16  Cu   2.905410   2.265763   2.024715   2.551969   2.514407
    17  H    7.062762   5.949506   6.604944   7.143823   6.455443
    18  H    7.049394   6.152231   5.777344   5.993859   5.626166
    19  H    7.014571   6.081035   5.915281   6.054118   6.064109
    20  C    7.176501   6.185316   6.157808   6.413458   6.149095
    21  C    6.571912   5.459051   6.057715   6.531579   6.055522
    22  H    7.042487   5.923431   6.836449   7.230627   7.135580
    23  C    7.213774   6.048827   7.020479   7.497319   7.174592
    24  H    7.101151   5.901586   7.258474   7.848012   7.408373
    25  O    5.757930   4.863313   5.085092   5.707589   4.626100
    26  C    5.052119   3.936693   4.727532   5.327804   4.753783
    27  H    8.247665   7.235836   7.229886   7.456194   7.198826
    28  N    4.385579   3.340923   4.042592   4.534423   4.370193
    29  C    4.751900   3.817914   4.056281   4.681008   3.790905
    30  O    3.950962   3.232143   2.907682   3.526697   2.588407
    31  H    5.812880   5.072319   4.979457   5.578438   4.352653
    32  H    8.281047   7.119977   7.981014   8.410819   8.096589
    33  Cl   3.883535   3.609924   3.187096   3.116761   4.082680
    34  H    3.443991   4.352538   2.540217   2.518368   2.521210
    35  H    2.078102   2.940780   2.069059   2.226869   2.891672
    36  O    1.307524   2.207787   3.599964   4.349578   4.001475
    37  H    1.868305   2.291626   4.279487   5.094567   4.653710
    38  H    4.968508   3.787148   5.141625   5.875196   5.159081
    39  H    5.126267   4.178431   4.464904   4.757404   4.847900
    40  H    4.368792   3.279717   4.520087   5.063624   4.959585
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.955419   0.000000
    18  H    4.378101   2.486361   0.000000
    19  H    4.201082   3.054779   1.759396   0.000000
    20  C    4.490623   2.128745   1.086159   1.087331   0.000000
    21  C    4.255522   1.085393   2.181058   2.185071   1.525524
    22  H    4.821282   3.048045   3.808373   2.640214   2.798867
    23  C    5.061363   2.126151   3.480101   2.803396   2.524400
    24  H    5.327788   2.473764   4.322380   3.809450   3.474254
    25  O    4.067623   2.491535   2.906196   4.138996   3.385100
    26  C    2.951868   2.104158   2.803708   2.875689   2.551847
    27  H    5.570472   2.449133   1.750976   1.744335   1.084573
    28  N    2.033105   3.415529   3.433283   2.873662   3.100563
    29  C    2.802795   2.697341   2.753020   3.532040   3.078855
    30  O    2.066678   3.877456   3.383025   4.049924   3.845921
    31  H    4.342799   3.405701   3.436688   4.819938   4.108385
    32  H    6.042656   2.449839   3.748611   3.123010   2.753929
    33  Cl   2.288286   6.507260   5.676439   4.842671   5.554972
    34  H    4.545073   8.943388   8.087702   8.388355   8.593081
    35  H    3.293479   8.171468   7.554304   7.361154   7.754353
    36  O    4.180690   8.108438   8.292264   8.229108   8.377158
    37  H    4.484428   7.950136   8.413662   8.306823   8.407050
    38  H    3.458031   2.394578   3.777910   3.854984   3.468500
    39  H    2.499706   3.591068   3.133538   2.144366   2.682338
    40  H    2.555947   3.888276   4.311975   3.555348   3.819241
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.177056   0.000000
    23  C    1.523887   1.086558   0.000000
    24  H    2.169849   1.759587   1.085847   0.000000
    25  O    2.854839   4.902959   4.258789   4.447867   0.000000
    26  C    1.537879   2.831577   2.516362   2.734280   2.368847
    27  H    2.146977   3.119916   2.750396   3.742763   4.109076
    28  N    2.540184   2.817945   3.062158   3.362117   3.588043
    29  C    2.546330   4.263730   3.874494   4.117394   1.297330
    30  O    3.581245   5.038095   4.845005   5.118071   2.205386
    31  H    3.772672   5.817653   5.206983   5.405616   0.961206
    32  H    2.148587   1.749754   1.084750   1.756425   4.858741
    33  Cl   5.570621   5.296569   5.945649   6.309958   6.177473
    34  H    8.505195   9.361908   9.515837   9.685441   7.080669
    35  H    7.521843   7.842100   8.202669   8.314697   6.892370
    36  O    7.659659   8.016582   8.189032   7.950641   6.825709
    37  H    7.538318   7.799892   7.940589   7.584396   6.841621
    38  H    2.140754   3.138241   2.703416   2.469471   2.675907
    39  H    2.566090   2.506348   2.975563   3.550061   4.092420
    40  H    3.031092   2.708047   3.095395   3.153241   4.310914
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480984   0.000000
    28  N    1.472593   4.100524   0.000000
    29  C    1.509230   4.035098   2.402805   0.000000
    30  O    2.391211   4.871968   2.632542   1.215428   0.000000
    31  H    3.211043   4.818878   4.270083   1.868421   2.297900
    32  H    3.456799   2.534429   4.072622   4.674561   5.698082
    33  Cl   4.586446   6.523597   3.186015   4.890091   4.280336
    34  H    7.142799   9.648085   6.553451   6.278452   5.094109
    35  H    6.127212   8.829240   5.155363   5.783118   4.759707
    36  O    6.133793   9.435202   5.501628   5.898142   5.171066
    37  H    6.034914   9.433262   5.481694   5.955713   5.403479
    38  H    1.086968   4.269581   2.079774   2.070390   2.945135
    39  H    2.062505   3.628775   1.009171   2.979495   3.192233
    40  H    2.055605   4.719903   1.007673   3.189061   3.447462
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.789258   0.000000
    33  Cl   6.530905   6.860937   0.000000
    34  H    6.721817  10.482161   5.249197   0.000000
    35  H    6.875179   9.227520   3.286283   2.502072   0.000000
    36  O    6.865260   9.268671   4.893451   3.937075   2.691823
    37  H    6.969386   9.019164   5.248929   4.861717   3.523640
    38  H    3.514672   3.674623   5.117294   7.433546   6.353691
    39  H    4.775152   3.852406   3.079552   7.001415   5.575669
    40  H    5.035271   4.154682   3.286413   6.949022   5.275013
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960483   0.000000
    38  H    5.888911   5.633183   0.000000
    39  H    6.274729   6.317666   2.865199   0.000000
    40  H    5.328072   5.170056   2.204198   1.609342   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.60D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.776160    0.220039   -0.250661
      2          6           0        3.985297   -0.653804   -0.645619
      3          6           0        5.307586   -0.122015   -0.103430
      4          1           0        5.443057    0.925794   -0.355365
      5          1           0        6.127131   -0.679102   -0.546270
      6          1           0        5.373693   -0.225408    0.972739
      7          6           0        3.788328   -2.127056   -0.301558
      8          1           0        2.865422   -2.532859   -0.707083
      9          1           0        3.783035   -2.284467    0.773223
     10          1           0        4.602463   -2.712197   -0.715677
     11          6           0        2.273950    0.052082    1.168907
     12          8           0        1.101876   -0.026192    1.446393
     13          7           0        1.628068    0.033069   -1.155838
     14          1           0        1.790446    0.554882   -2.003013
     15          1           0        1.553724   -0.936648   -1.429572
     16         29           0       -0.151576    0.561048   -0.347399
     17          1           0       -4.585248   -1.488054    0.489207
     18          1           0       -4.055478   -0.756866   -1.827406
     19          1           0       -4.216200    0.927253   -1.344306
     20          6           0       -4.528396   -0.088456   -1.113742
     21          6           0       -4.222540   -0.477642    0.329244
     22          1           0       -4.623357    1.474181    1.206346
     23          6           0       -4.927869    0.437675    1.322690
     24          1           0       -4.728206    0.138759    2.347311
     25          8           0       -2.560744   -2.715804   -0.286526
     26          6           0       -2.714387   -0.534639    0.624709
     27          1           0       -5.598764   -0.134540   -1.282525
     28          7           0       -2.000900    0.745068    0.477011
     29          6           0       -1.979998   -1.558514   -0.206030
     30          8           0       -0.907154   -1.324694   -0.727184
     31          1           0       -2.025557   -3.330894   -0.795599
     32          1           0       -5.999992    0.394986    1.163277
     33         17           0        0.178705    2.813101   -0.582825
     34          1           0        4.029354   -0.565143   -1.729137
     35          1           0        3.065682    1.265011   -0.321218
     36          8           0        3.217216    0.046750    2.074358
     37          1           0        2.830445   -0.021021    2.950910
     38          1           0       -2.584472   -0.869792    1.650523
     39          1           0       -2.505670    1.373268   -0.130442
     40          1           0       -1.932297    1.216275    1.365077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5923478      0.1823786      0.1628513
 Leave Link  202 at Wed Aug  4 10:09:51 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.9165542670 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2755
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.23D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    372.924 Ang**2
 GePol: Cavity volume                                =    401.319 Ang**3
 Leave Link  301 at Wed Aug  4 10:09:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.25D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 10:09:54 2021, MaxMem=  4294967296 cpu:        39.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 10:09:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001522    0.000033    0.000511 Ang=   0.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76196639650    
 Leave Link  401 at Wed Aug  4 10:10:01 2021, MaxMem=  4294967296 cpu:        95.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22770075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2749.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.56D-15 for   1960    474.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2749.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.97D-11 for   2731   1988.
 E= -2905.10954201084    
 DIIS: error= 3.11D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10954201084     IErMin= 1 ErrMin= 3.11D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 4.61D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=3.78D-04 MaxDP=7.23D-02              OVMax= 1.79D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.18D-04    CP:  9.94D-01
 E= -2905.10970110228     Delta-E=       -0.000159091442 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10970110228     IErMin= 2 ErrMin= 3.88D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 4.61D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-01 0.109D+01
 Coeff:     -0.864D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=7.05D-03 DE=-1.59D-04 OVMax= 4.49D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.05D-05    CP:  9.93D-01  1.08D+00
 E= -2905.10970562304     Delta-E=       -0.000004520765 Rises=F Damp=F
 DIIS: error= 3.26D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10970562304     IErMin= 3 ErrMin= 3.26D-05
 ErrMax= 3.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.575D-01 0.510D+00 0.547D+00
 Coeff:     -0.575D-01 0.510D+00 0.547D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.74D-06 MaxDP=1.15D-03 DE=-4.52D-06 OVMax= 2.52D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.40D-06    CP:  9.93D-01  1.08D+00  8.46D-01
 E= -2905.10970710636     Delta-E=       -0.000001483313 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10970710636     IErMin= 4 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-07 BMatP= 7.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02-0.137D-01 0.166D+00 0.852D+00
 Coeff:     -0.421D-02-0.137D-01 0.166D+00 0.852D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=2.48D-04 DE=-1.48D-06 OVMax= 2.10D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.17D-06    CP:  9.93D-01  1.08D+00  8.85D-01  1.03D+00
 E= -2905.10970740549     Delta-E=       -0.000000299130 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10970740549     IErMin= 5 ErrMin= 2.73D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 5.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-02-0.531D-01 0.306D-01 0.413D+00 0.606D+00
 Coeff:      0.305D-02-0.531D-01 0.306D-01 0.413D+00 0.606D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.57D-07 MaxDP=1.21D-04 DE=-2.99D-07 OVMax= 1.37D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.40D-07    CP:  9.93D-01  1.08D+00  9.00D-01  1.08D+00  9.71D-01
 E= -2905.10970755690     Delta-E=       -0.000000151415 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10970755690     IErMin= 6 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02 0.126D-01-0.695D-01-0.390D+00-0.131D+00 0.158D+01
 Coeff:      0.111D-02 0.126D-01-0.695D-01-0.390D+00-0.131D+00 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.69D-04 DE=-1.51D-07 OVMax= 3.32D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.93D-01  1.08D+00  9.13D-01  1.12D+00  1.10D+00
                    CP:  1.92D+00
 E= -2905.10970784634     Delta-E=       -0.000000289439 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10970784634     IErMin= 7 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-02 0.722D-01-0.597D-01-0.645D+00-0.832D+00 0.524D+00
 Coeff-Com:  0.194D+01
 Coeff:     -0.340D-02 0.722D-01-0.597D-01-0.645D+00-0.832D+00 0.524D+00
 Coeff:      0.194D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.68D-04 DE=-2.89D-07 OVMax= 6.93D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  9.93D-01  1.08D+00  9.07D-01  1.17D+00  1.62D+00
                    CP:  3.00D+00  2.47D+00
 E= -2905.10970826590     Delta-E=       -0.000000419557 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10970826590     IErMin= 8 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-02 0.482D-01-0.932D-02-0.276D+00-0.530D+00-0.445D+00
 Coeff-Com:  0.141D+01 0.802D+00
 Coeff:     -0.318D-02 0.482D-01-0.932D-02-0.276D+00-0.530D+00-0.445D+00
 Coeff:      0.141D+01 0.802D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=4.06D-04 DE=-4.20D-07 OVMax= 4.23D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.15D-07    CP:  9.93D-01  1.08D+00  9.03D-01  1.19D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  1.78D+00
 E= -2905.10970839839     Delta-E=       -0.000000132490 Rises=F Damp=F
 DIIS: error= 5.50D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10970839839     IErMin= 9 ErrMin= 5.50D-06
 ErrMax= 5.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.514D-03-0.192D-02 0.217D-01 0.115D+00 0.301D-01-0.526D+00
 Coeff-Com:  0.220D-01 0.471D+00 0.869D+00
 Coeff:     -0.514D-03-0.192D-02 0.217D-01 0.115D+00 0.301D-01-0.526D+00
 Coeff:      0.220D-01 0.471D+00 0.869D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.83D-04 DE=-1.32D-07 OVMax= 2.42D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.67D-07    CP:  9.93D-01  1.08D+00  9.00D-01  1.19D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00  1.76D+00
 E= -2905.10970843094     Delta-E=       -0.000000032559 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10970843094     IErMin=10 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-03-0.111D-01 0.958D-02 0.975D-01 0.124D+00-0.916D-01
 Coeff-Com: -0.298D+00-0.303D-02 0.329D+00 0.844D+00
 Coeff:      0.497D-03-0.111D-01 0.958D-02 0.975D-01 0.124D+00-0.916D-01
 Coeff:     -0.298D+00-0.303D-02 0.329D+00 0.844D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.88D-07 MaxDP=9.48D-05 DE=-3.26D-08 OVMax= 6.42D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  9.93D-01  1.08D+00  9.00D-01  1.18D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  2.53D+00  2.04D+00  1.33D+00
 E= -2905.10970843430     Delta-E=       -0.000000003357 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10970843430     IErMin=11 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 2.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03-0.206D-02-0.135D-02 0.124D-02 0.196D-01 0.638D-01
 Coeff-Com: -0.593D-01-0.849D-01-0.641D-01 0.177D+00 0.950D+00
 Coeff:      0.190D-03-0.206D-02-0.135D-02 0.124D-02 0.196D-01 0.638D-01
 Coeff:     -0.593D-01-0.849D-01-0.641D-01 0.177D+00 0.950D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=5.16D-05 DE=-3.36D-09 OVMax= 1.82D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.14D-08    CP:  9.93D-01  1.08D+00  8.99D-01  1.18D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  2.11D+00  1.47D+00
                    CP:  1.50D+00
 E= -2905.10970843524     Delta-E=       -0.000000000933 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10970843524     IErMin=12 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 5.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.366D-02-0.388D-02-0.357D-01-0.405D-01 0.494D-01
 Coeff-Com:  0.973D-01-0.248D-01-0.131D+00-0.281D+00 0.238D+00 0.113D+01
 Coeff:     -0.140D-03 0.366D-02-0.388D-02-0.357D-01-0.405D-01 0.494D-01
 Coeff:      0.973D-01-0.248D-01-0.131D+00-0.281D+00 0.238D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=3.37D-05 DE=-9.33D-10 OVMax= 1.81D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.66D-08    CP:  9.93D-01  1.08D+00  8.98D-01  1.18D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.18D+00  1.53D+00
                    CP:  1.91D+00  1.43D+00
 E= -2905.10970843610     Delta-E=       -0.000000000868 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10970843610     IErMin=13 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03 0.167D-02 0.737D-03-0.249D-02-0.167D-01-0.431D-01
 Coeff-Com:  0.469D-01 0.633D-01 0.377D-01-0.150D+00-0.675D+00 0.123D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.141D-03 0.167D-02 0.737D-03-0.249D-02-0.167D-01-0.431D-01
 Coeff:      0.469D-01 0.633D-01 0.377D-01-0.150D+00-0.675D+00 0.123D+00
 Coeff:      0.161D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.86D-05 DE=-8.68D-10 OVMax= 2.93D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  9.93D-01  1.08D+00  8.98D-01  1.18D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  2.22D+00  1.60D+00
                    CP:  2.05D+00  1.93D+00  2.37D+00
 E= -2905.10970843706     Delta-E=       -0.000000000955 Rises=F Damp=F
 DIIS: error= 7.33D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10970843706     IErMin=14 ErrMin= 7.33D-07
 ErrMax= 7.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04-0.224D-02 0.388D-02 0.298D-01 0.253D-01-0.675D-01
 Coeff-Com: -0.599D-01 0.638D-01 0.134D+00 0.159D+00-0.622D+00-0.895D+00
 Coeff-Com:  0.927D+00 0.130D+01
 Coeff:      0.390D-04-0.224D-02 0.388D-02 0.298D-01 0.253D-01-0.675D-01
 Coeff:     -0.599D-01 0.638D-01 0.134D+00 0.159D+00-0.622D+00-0.895D+00
 Coeff:      0.927D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.40D-05 DE=-9.55D-10 OVMax= 3.50D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.36D-08    CP:  9.93D-01  1.08D+00  8.98D-01  1.18D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  2.63D+00  2.24D+00  1.66D+00
                    CP:  2.04D+00  2.35D+00  3.00D+00  2.07D+00
 E= -2905.10970843759     Delta-E=       -0.000000000531 Rises=F Damp=F
 DIIS: error= 2.95D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10970843759     IErMin=15 ErrMin= 2.95D-07
 ErrMax= 2.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.921D-04-0.207D-02 0.177D-02 0.174D-01 0.221D-01-0.131D-01
 Coeff-Com: -0.593D-01 0.599D-02 0.500D-01 0.163D+00-0.102D-01-0.545D+00
 Coeff-Com: -0.295D+00 0.721D+00 0.943D+00
 Coeff:      0.921D-04-0.207D-02 0.177D-02 0.174D-01 0.221D-01-0.131D-01
 Coeff:     -0.593D-01 0.599D-02 0.500D-01 0.163D+00-0.102D-01-0.545D+00
 Coeff:     -0.295D+00 0.721D+00 0.943D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.45D-08 MaxDP=7.91D-06 DE=-5.31D-10 OVMax= 1.99D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  9.93D-01  1.08D+00  8.98D-01  1.18D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00  2.25D+00  1.68D+00
                    CP:  1.95D+00  2.60D+00  3.00D+00  2.73D+00  1.82D+00
 E= -2905.10970843772     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 5.86D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10970843772     IErMin=16 ErrMin= 5.86D-08
 ErrMax= 5.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 4.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-05 0.134D-03-0.472D-03-0.312D-02-0.155D-02 0.122D-01
 Coeff-Com:  0.315D-03-0.857D-02-0.212D-01-0.444D-02 0.112D+00 0.896D-01
 Coeff-Com: -0.217D+00-0.131D+00 0.138D+00 0.103D+01
 Coeff:      0.493D-05 0.134D-03-0.472D-03-0.312D-02-0.155D-02 0.122D-01
 Coeff:      0.315D-03-0.857D-02-0.212D-01-0.444D-02 0.112D+00 0.896D-01
 Coeff:     -0.217D+00-0.131D+00 0.138D+00 0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=3.28D-06 DE=-1.30D-10 OVMax= 4.14D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  9.93D-01  1.08D+00  8.98D-01  1.18D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  2.24D+00  1.68D+00
                    CP:  1.92D+00  2.57D+00  3.00D+00  2.89D+00  2.02D+00
                    CP:  1.20D+00
 E= -2905.10970843782     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10970843782     IErMin=17 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-13 BMatP= 4.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.357D-03-0.442D-03-0.363D-02-0.376D-02 0.601D-02
 Coeff-Com:  0.854D-02-0.291D-02-0.149D-01-0.257D-01 0.376D-01 0.112D+00
 Coeff-Com: -0.316D-01-0.149D+00-0.881D-01 0.350D+00 0.805D+00
 Coeff:     -0.123D-04 0.357D-03-0.442D-03-0.363D-02-0.376D-02 0.601D-02
 Coeff:      0.854D-02-0.291D-02-0.149D-01-0.257D-01 0.376D-01 0.112D+00
 Coeff:     -0.316D-01-0.149D+00-0.881D-01 0.350D+00 0.805D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.19D-09 MaxDP=2.38D-06 DE=-9.82D-11 OVMax= 7.19D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.98D-09    CP:  9.93D-01  1.08D+00  8.98D-01  1.18D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  2.24D+00  1.68D+00
                    CP:  1.91D+00  2.57D+00  3.00D+00  2.91D+00  2.05D+00
                    CP:  1.26D+00  1.15D+00
 E= -2905.10970843777     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 7.70D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10970843782     IErMin=18 ErrMin= 7.70D-09
 ErrMax= 7.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-14 BMatP= 7.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-05-0.782D-05 0.520D-04 0.396D-03 0.139D-03-0.187D-02
 Coeff-Com:  0.138D-03 0.171D-02 0.281D-02-0.271D-03-0.176D-01-0.103D-01
 Coeff-Com:  0.330D-01 0.180D-01-0.238D-01-0.163D+00 0.257D-01 0.113D+01
 Coeff:     -0.140D-05-0.782D-05 0.520D-04 0.396D-03 0.139D-03-0.187D-02
 Coeff:      0.138D-03 0.171D-02 0.281D-02-0.271D-03-0.176D-01-0.103D-01
 Coeff:      0.330D-01 0.180D-01-0.238D-01-0.163D+00 0.257D-01 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.67D-09 MaxDP=7.23D-07 DE= 4.73D-11 OVMax= 2.60D-07

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2905.10970844     A.U. after   18 cycles
            NFock= 18  Conv=0.37D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900718144346D+03 PE=-1.118616544215D+04 EE= 3.224421035099D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 10:18:50 2021, MaxMem=  4294967296 cpu:      8349.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14217013D+03


 **** Warning!!: The largest beta MO coefficient is  0.14050305D+03

 Leave Link  801 at Wed Aug  4 10:18:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 10:18:54 2021, MaxMem=  4294967296 cpu:        50.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 10:18:55 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 10:33:19 2021, MaxMem=  4294967296 cpu:     13785.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 4.63D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-03 7.68D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.80D-05 6.77D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-07 4.75D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.19D-09 4.03D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.41D-11 4.41D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.40D-13 4.39D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.25D-14 6.60D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.55D-16 1.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 12:03:38 2021, MaxMem=  4294967296 cpu:     86624.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Aug  4 12:03:56 2021, MaxMem=  4294967296 cpu:       294.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 12:03:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 12:13:56 2021, MaxMem=  4294967296 cpu:      9581.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.59077272D-01-3.40922116D+00 2.65655466D-01
 Polarizability= 2.40014333D+02 2.73831260D+00 2.13646588D+02
                -6.79018976D+00 8.25390133D-01 1.96056516D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002432    0.000001600    0.000002832
      2        6          -0.000000949    0.000006798   -0.000001166
      3        6           0.000000332    0.000000199   -0.000003504
      4        1          -0.000000550   -0.000000593   -0.000004927
      5        1           0.000000022    0.000001906   -0.000002452
      6        1           0.000000573   -0.000001814   -0.000000733
      7        6           0.000007470    0.000006774    0.000002021
      8        1          -0.000004089    0.000004725    0.000000843
      9        1           0.000000417    0.000000046    0.000002515
     10        1          -0.000000786    0.000004450    0.000002928
     11        6          -0.000006525   -0.000010841    0.000014378
     12        8          -0.000003794   -0.000002389   -0.000009878
     13        7          -0.000008521    0.000003296   -0.000013045
     14        1           0.000000122    0.000004058   -0.000005555
     15        1           0.000004753    0.000011809    0.000006973
     16       29           0.000009781    0.000008831    0.000002644
     17        1          -0.000000504    0.000001455    0.000005058
     18        1           0.000000769    0.000005698   -0.000001605
     19        1           0.000002489   -0.000006491   -0.000001215
     20        6          -0.000011105    0.000008905   -0.000000387
     21        6           0.000002505   -0.000005355   -0.000002913
     22        1          -0.000003191   -0.000009897    0.000001048
     23        6           0.000003456   -0.000003688    0.000000965
     24        1          -0.000001859   -0.000006264    0.000003170
     25        8           0.000001005    0.000003564    0.000008647
     26        6           0.000009148    0.000006699    0.000015943
     27        1          -0.000000760    0.000001753   -0.000001037
     28        7          -0.000009055   -0.000027847   -0.000009309
     29        6           0.000008257    0.000005888   -0.000005828
     30        8          -0.000002747    0.000017390    0.000001201
     31        1          -0.000004607    0.000003331    0.000009145
     32        1           0.000001340   -0.000004330    0.000002637
     33       17           0.000003275   -0.000012313   -0.000000433
     34        1          -0.000001008    0.000004685   -0.000006009
     35        1          -0.000000362   -0.000009917   -0.000013531
     36        8          -0.000000088   -0.000009256    0.000002317
     37        1           0.000000044   -0.000008680    0.000000251
     38        1           0.000000400   -0.000000704    0.000006749
     39        1          -0.000005184    0.000012698   -0.000006273
     40        1           0.000011962   -0.000006177   -0.000002468
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027847 RMS     0.000006560
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 12:13:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000032415 RMS     0.000005217
 Search for a local minimum.
 Step number  13 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52172D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.09D-06 DEPred=-2.25D-06 R=-4.85D-01
 Trust test=-4.85D-01 RLast= 5.19D-02 DXMaxT set to 1.50D+00
 ITU= -1  0  0  1  1  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00063   0.00117   0.00202   0.00209   0.00249
     Eigenvalues ---    0.00262   0.00292   0.00309   0.00373   0.00639
     Eigenvalues ---    0.00721   0.01039   0.01208   0.01935   0.01988
     Eigenvalues ---    0.02009   0.02178   0.02869   0.03022   0.03415
     Eigenvalues ---    0.03480   0.03755   0.03841   0.03974   0.04099
     Eigenvalues ---    0.04369   0.04507   0.04540   0.04550   0.04634
     Eigenvalues ---    0.04654   0.04678   0.04765   0.04771   0.04824
     Eigenvalues ---    0.04858   0.04873   0.04916   0.04981   0.05004
     Eigenvalues ---    0.05105   0.05133   0.05599   0.05690   0.05950
     Eigenvalues ---    0.06293   0.07309   0.07964   0.08472   0.09399
     Eigenvalues ---    0.10306   0.12542   0.12635   0.12845   0.12978
     Eigenvalues ---    0.13310   0.13643   0.13758   0.14068   0.14304
     Eigenvalues ---    0.15078   0.15331   0.15572   0.15667   0.15967
     Eigenvalues ---    0.16204   0.17100   0.17326   0.18505   0.19112
     Eigenvalues ---    0.19474   0.19497   0.20466   0.21355   0.24842
     Eigenvalues ---    0.25366   0.25537   0.27247   0.28080   0.30537
     Eigenvalues ---    0.30572   0.31181   0.31700   0.31887   0.33735
     Eigenvalues ---    0.34280   0.34851   0.34869   0.35025   0.35052
     Eigenvalues ---    0.35173   0.35229   0.35286   0.35366   0.35499
     Eigenvalues ---    0.35603   0.35694   0.35785   0.36135   0.36149
     Eigenvalues ---    0.36242   0.36286   0.38228   0.46878   0.47210
     Eigenvalues ---    0.47624   0.47901   0.48386   0.50217   0.54945
     Eigenvalues ---    0.55086   0.73770   0.81432   0.88773
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11
 RFO step:  Lambda=-1.51246384D-08.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.62D-04 SmlDif=  1.00D-05
 RMS Error=  0.2188478019D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.88927    0.10559    0.00515
 Iteration  1 RMS(Cart)=  0.00072522 RMS(Int)=  0.00000152
 Iteration  2 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000151
 ITry= 1 IFail=0 DXMaxC= 3.06D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91631  -0.00001   0.00001  -0.00003  -0.00002   2.91629
    R2        2.86317   0.00000  -0.00001   0.00000  -0.00001   2.86316
    R3        2.78529   0.00002   0.00002  -0.00001   0.00001   2.78530
    R4        2.05344   0.00000  -0.00001   0.00001   0.00000   2.05344
    R5        2.88158   0.00000  -0.00001   0.00000  -0.00001   2.88157
    R6        2.88308   0.00000   0.00000   0.00000   0.00000   2.88308
    R7        2.05608   0.00000   0.00000  -0.00001  -0.00001   2.05607
    R8        2.05253   0.00000   0.00000   0.00000   0.00000   2.05253
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04684   0.00000   0.00000   0.00000   0.00000   2.04684
   R11        2.05354   0.00000   0.00000  -0.00001  -0.00001   2.05353
   R12        2.05273   0.00000   0.00001   0.00000   0.00000   2.05274
   R13        2.04989   0.00000   0.00000   0.00000   0.00000   2.04989
   R14        2.28093   0.00000   0.00001  -0.00001   0.00001   2.28093
   R15        2.47086   0.00000  -0.00001   0.00001   0.00000   2.47086
   R16        1.90512   0.00000   0.00000   0.00000   0.00000   1.90512
   R17        1.90929   0.00000  -0.00001   0.00001   0.00001   1.90929
   R18        3.82616   0.00001   0.00003   0.00006   0.00009   3.82624
   R19        3.84201   0.00000  -0.00002   0.00010   0.00008   3.84209
   R20        3.90546  -0.00001   0.00011  -0.00015  -0.00004   3.90542
   R21        4.32423  -0.00001  -0.00006  -0.00014  -0.00020   4.32403
   R22        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R23        2.05254   0.00000  -0.00001   0.00000  -0.00001   2.05254
   R24        2.05476  -0.00001  -0.00001  -0.00002  -0.00002   2.05473
   R25        2.88282   0.00000   0.00001  -0.00001  -0.00001   2.88282
   R26        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R27        2.87973   0.00000   0.00001  -0.00001   0.00000   2.87972
   R28        2.90617  -0.00001   0.00000  -0.00001  -0.00001   2.90616
   R29        2.05330   0.00000   0.00000  -0.00001  -0.00001   2.05329
   R30        2.05195   0.00000   0.00000   0.00000   0.00000   2.05196
   R31        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R32        2.45160   0.00000   0.00001   0.00000   0.00001   2.45161
   R33        1.81642   0.00000   0.00000   0.00001   0.00001   1.81642
   R34        2.78280   0.00000  -0.00001   0.00001   0.00000   2.78279
   R35        2.85203  -0.00001   0.00001  -0.00004  -0.00003   2.85200
   R36        2.05407   0.00000   0.00000  -0.00001  -0.00001   2.05406
   R37        1.90706   0.00001   0.00000   0.00002   0.00002   1.90708
   R38        1.90423   0.00000   0.00000   0.00000   0.00000   1.90422
   R39        2.29683   0.00000   0.00000   0.00001   0.00000   2.29683
   R40        1.81505   0.00000   0.00000   0.00000   0.00000   1.81505
    A1        2.02275  -0.00002  -0.00005   0.00004  -0.00001   2.02274
    A2        1.96200  -0.00001  -0.00005   0.00005   0.00000   1.96200
    A3        1.89563   0.00001  -0.00003   0.00004   0.00001   1.89564
    A4        1.87879   0.00003   0.00005   0.00001   0.00006   1.87885
    A5        1.82943   0.00000   0.00002  -0.00013  -0.00011   1.82932
    A6        1.86466   0.00000   0.00007  -0.00003   0.00005   1.86471
    A7        1.97245   0.00000   0.00002  -0.00002   0.00000   1.97246
    A8        1.96917  -0.00001  -0.00005  -0.00002  -0.00007   1.96910
    A9        1.81363   0.00000  -0.00001   0.00003   0.00002   1.81365
   A10        1.94822   0.00000   0.00001   0.00002   0.00003   1.94826
   A11        1.86561   0.00000   0.00000  -0.00001  -0.00001   1.86560
   A12        1.88441   0.00000   0.00003   0.00000   0.00002   1.88443
   A13        1.94133   0.00000  -0.00001  -0.00001  -0.00002   1.94131
   A14        1.90783   0.00000  -0.00001   0.00001   0.00000   1.90783
   A15        1.95294   0.00000   0.00001   0.00000   0.00001   1.95295
   A16        1.88212   0.00000   0.00000   0.00000   0.00000   1.88212
   A17        1.89118   0.00000   0.00000   0.00001   0.00001   1.89119
   A18        1.88629   0.00000   0.00000   0.00000   0.00000   1.88630
   A19        1.96719   0.00000   0.00000  -0.00002  -0.00002   1.96717
   A20        1.94303   0.00000  -0.00001   0.00000  -0.00001   1.94302
   A21        1.91548   0.00000   0.00002   0.00001   0.00003   1.91551
   A22        1.88702   0.00000  -0.00001   0.00001   0.00000   1.88702
   A23        1.86869   0.00000   0.00001   0.00001   0.00001   1.86870
   A24        1.87886   0.00000   0.00000   0.00000  -0.00001   1.87886
   A25        2.14653   0.00001   0.00002  -0.00001   0.00001   2.14655
   A26        1.99341  -0.00001  -0.00003   0.00002  -0.00001   1.99341
   A27        2.14250  -0.00001   0.00001  -0.00002  -0.00001   2.14249
   A28        1.90176  -0.00001   0.00001  -0.00002  -0.00001   1.90175
   A29        1.92352  -0.00001  -0.00004   0.00006   0.00002   1.92354
   A30        1.98927   0.00003   0.00012   0.00005   0.00017   1.98944
   A31        1.85559   0.00000  -0.00001  -0.00003  -0.00004   1.85555
   A32        1.91998  -0.00001  -0.00005  -0.00008  -0.00014   1.91984
   A33        1.86898  -0.00001  -0.00004   0.00001  -0.00003   1.86895
   A34        1.58083   0.00000   0.00004  -0.00002   0.00002   1.58085
   A35        1.65961   0.00000   0.00010  -0.00008   0.00002   1.65963
   A36        1.39443   0.00000   0.00001  -0.00002  -0.00001   1.39442
   A37        1.65482   0.00000  -0.00003   0.00010   0.00007   1.65489
   A38        2.77032   0.00000  -0.00077  -0.00007  -0.00084   2.76948
   A39        1.88653   0.00000   0.00000   0.00000   0.00000   1.88653
   A40        1.95758   0.00000  -0.00001  -0.00001  -0.00002   1.95756
   A41        1.87685   0.00000   0.00000  -0.00001  -0.00001   1.87684
   A42        1.96202   0.00000   0.00001   0.00000   0.00001   1.96203
   A43        1.86508   0.00000   0.00001   0.00001   0.00002   1.86510
   A44        1.91158   0.00000  -0.00001   0.00000   0.00000   1.91158
   A45        1.88588   0.00000  -0.00001   0.00001   0.00001   1.88589
   A46        1.88431   0.00000  -0.00001   0.00003   0.00002   1.88433
   A47        1.83889   0.00000   0.00000   0.00000   0.00000   1.83889
   A48        1.95046   0.00001   0.00001   0.00002   0.00004   1.95050
   A49        1.96904   0.00000   0.00001  -0.00004  -0.00004   1.96901
   A50        1.92934   0.00000   0.00000  -0.00002  -0.00002   1.92932
   A51        1.95353  -0.00001   0.00002  -0.00004  -0.00002   1.95351
   A52        1.94411   0.00000   0.00000   0.00000   0.00000   1.94411
   A53        1.91561   0.00000  -0.00001   0.00002   0.00001   1.91562
   A54        1.88821   0.00000  -0.00001  -0.00001  -0.00002   1.88818
   A55        1.87423   0.00000   0.00000   0.00002   0.00002   1.87425
   A56        1.88554   0.00000   0.00000   0.00002   0.00002   1.88556
   A57        1.93313   0.00000   0.00000   0.00000   0.00000   1.93313
   A58        2.00829   0.00001   0.00001   0.00003   0.00004   2.00832
   A59        1.97859   0.00000   0.00002  -0.00003  -0.00001   1.97858
   A60        1.88594   0.00000  -0.00001  -0.00001  -0.00002   1.88592
   A61        1.87400   0.00000   0.00002   0.00000   0.00003   1.87403
   A62        1.88042  -0.00001  -0.00002  -0.00002  -0.00004   1.88038
   A63        1.82568   0.00000  -0.00002   0.00002   0.00000   1.82568
   A64        1.98529   0.00000   0.00000   0.00000   0.00001   1.98530
   A65        1.84132  -0.00001  -0.00009  -0.00011  -0.00020   1.84111
   A66        1.91533   0.00001   0.00008   0.00014   0.00021   1.91555
   A67        1.93798   0.00001   0.00005   0.00003   0.00008   1.93805
   A68        1.92939   0.00000  -0.00002  -0.00003  -0.00005   1.92934
   A69        1.84777   0.00000  -0.00002  -0.00003  -0.00005   1.84773
   A70        2.00590   0.00001  -0.00002   0.00002  -0.00001   2.00589
   A71        2.14140   0.00000   0.00001  -0.00001  -0.00001   2.14139
   A72        2.13533   0.00000   0.00002   0.00000   0.00002   2.13535
   A73        2.00364   0.00000  -0.00004   0.00006   0.00002   2.00365
   A74        1.91959   0.00000   0.00001   0.00001   0.00002   1.91961
   A75        2.97527   0.00000   0.00004  -0.00004   0.00001   2.97527
   A76        3.09258   0.00000  -0.00033   0.00003  -0.00030   3.09228
    D1       -1.35440   0.00001   0.00005  -0.00023  -0.00018  -1.35458
    D2        0.87648   0.00000   0.00004  -0.00023  -0.00019   0.87629
    D3        2.91301   0.00001   0.00004  -0.00023  -0.00019   2.91282
    D4        2.75786  -0.00001   0.00006  -0.00032  -0.00026   2.75760
    D5       -1.29445  -0.00001   0.00005  -0.00032  -0.00027  -1.29472
    D6        0.74208  -0.00001   0.00005  -0.00032  -0.00026   0.74181
    D7        0.69831  -0.00001   0.00002  -0.00034  -0.00032   0.69799
    D8        2.92919  -0.00001   0.00001  -0.00035  -0.00033   2.92886
    D9       -1.31746  -0.00001   0.00001  -0.00034  -0.00033  -1.31779
   D10       -2.37818  -0.00001   0.00054  -0.00085  -0.00032  -2.37850
   D11        0.80370   0.00000   0.00053  -0.00072  -0.00019   0.80351
   D12       -0.16485  -0.00001   0.00048  -0.00075  -0.00027  -0.16513
   D13        3.01702   0.00000   0.00047  -0.00062  -0.00015   3.01687
   D14        1.81590   0.00000   0.00059  -0.00084  -0.00025   1.81566
   D15       -1.28540   0.00000   0.00059  -0.00071  -0.00012  -1.28553
   D16       -1.37268   0.00000  -0.00086   0.00026  -0.00060  -1.37328
   D17        0.65713  -0.00001  -0.00090   0.00025  -0.00064   0.65648
   D18        2.75886  -0.00001  -0.00089   0.00035  -0.00054   2.75832
   D19        2.66208   0.00001  -0.00080   0.00016  -0.00064   2.66144
   D20       -1.59130   0.00000  -0.00083   0.00015  -0.00068  -1.59198
   D21        0.51043   0.00001  -0.00082   0.00025  -0.00057   0.50986
   D22        0.70508   0.00000  -0.00089   0.00033  -0.00056   0.70452
   D23        2.73488   0.00000  -0.00092   0.00032  -0.00060   2.73428
   D24       -1.44657   0.00000  -0.00091   0.00041  -0.00050  -1.44707
   D25       -0.90383   0.00000   0.00002  -0.00033  -0.00031  -0.90414
   D26       -2.98024   0.00000   0.00003  -0.00032  -0.00029  -2.98053
   D27        1.21412   0.00000   0.00002  -0.00032  -0.00030   1.21381
   D28        3.13758   0.00000   0.00006  -0.00030  -0.00024   3.13734
   D29        1.06117   0.00000   0.00007  -0.00029  -0.00023   1.06094
   D30       -1.02766   0.00000   0.00006  -0.00030  -0.00024  -1.02790
   D31        1.08066   0.00000   0.00002  -0.00030  -0.00028   1.08038
   D32       -0.99574   0.00000   0.00003  -0.00029  -0.00026  -0.99601
   D33       -3.08457   0.00000   0.00002  -0.00030  -0.00027  -3.08485
   D34        0.93009   0.00000   0.00002  -0.00001   0.00001   0.93010
   D35       -1.19380   0.00000   0.00003   0.00000   0.00003  -1.19376
   D36        3.01106   0.00000   0.00003   0.00000   0.00003   3.01109
   D37       -3.10957   0.00000   0.00001  -0.00003  -0.00002  -3.10959
   D38        1.04973   0.00000   0.00003  -0.00003   0.00000   1.04973
   D39       -1.02860   0.00000   0.00003  -0.00003   0.00000  -1.02860
   D40       -1.06398   0.00000   0.00004  -0.00003   0.00000  -1.06398
   D41        3.09532   0.00000   0.00005  -0.00003   0.00003   3.09534
   D42        1.01699   0.00000   0.00005  -0.00003   0.00002   1.01701
   D43        3.09526   0.00000   0.00001  -0.00016  -0.00016   3.09510
   D44       -0.00616   0.00000   0.00000  -0.00004  -0.00003  -0.00619
   D45       -2.16209   0.00000   0.00082  -0.00012   0.00070  -2.16139
   D46        1.33781   0.00000   0.00158  -0.00001   0.00156   1.33937
   D47        1.97937   0.00000   0.00076  -0.00007   0.00069   1.98007
   D48       -0.80392   0.00000   0.00152   0.00003   0.00156  -0.80236
   D49       -0.03007   0.00001   0.00082   0.00000   0.00082  -0.02924
   D50       -2.81336   0.00001   0.00158   0.00010   0.00169  -2.81167
   D51       -1.91404   0.00000   0.00080  -0.00016   0.00064  -1.91339
   D52        2.25981   0.00000   0.00071  -0.00012   0.00059   2.26040
   D53        0.22607   0.00000   0.00073  -0.00010   0.00063   0.22670
   D54        2.16240   0.00000   0.00075  -0.00012   0.00063   2.16302
   D55        0.05305  -0.00001   0.00066  -0.00008   0.00058   0.05363
   D56       -1.98069   0.00000   0.00067  -0.00006   0.00061  -1.98008
   D57        0.17405   0.00000   0.00070  -0.00005   0.00066   0.17471
   D58       -1.93529   0.00000   0.00061   0.00000   0.00061  -1.93468
   D59        2.31416   0.00000   0.00063   0.00001   0.00064   2.31480
   D60        0.21182   0.00000  -0.00009  -0.00005  -0.00014   0.21167
   D61       -1.91642   0.00000  -0.00010  -0.00001  -0.00010  -1.91652
   D62        2.38336   0.00000  -0.00006   0.00002  -0.00004   2.38332
   D63        2.99056   0.00000  -0.00089  -0.00015  -0.00104   2.98952
   D64        0.86233  -0.00001  -0.00089  -0.00011  -0.00100   0.86133
   D65       -1.12108   0.00000  -0.00085  -0.00008  -0.00094  -1.12202
   D66        2.95922   0.00000  -0.00027  -0.00016  -0.00043   2.95879
   D67       -0.13337   0.00000   0.00006  -0.00019  -0.00013  -0.13349
   D68       -1.47951   0.00000  -0.00045  -0.00049  -0.00094  -1.48045
   D69       -1.03777   0.00000   0.00013   0.00015   0.00028  -1.03748
   D70       -3.10842   0.00000   0.00014   0.00009   0.00024  -3.10818
   D71        0.98796   0.00000   0.00013   0.00013   0.00027   0.98823
   D72        3.11521   0.00000   0.00013   0.00015   0.00029   3.11550
   D73        1.04455   0.00000   0.00014   0.00010   0.00024   1.04480
   D74       -1.14225   0.00000   0.00013   0.00014   0.00027  -1.14198
   D75        1.04469   0.00000   0.00012   0.00013   0.00026   1.04495
   D76       -1.02597   0.00000   0.00013   0.00008   0.00021  -1.02576
   D77        3.07042   0.00000   0.00012   0.00012   0.00024   3.07066
   D78       -3.12404   0.00000   0.00006  -0.00004   0.00002  -3.12402
   D79        1.04264   0.00000   0.00006   0.00000   0.00007   1.04270
   D80       -1.04478   0.00000   0.00007  -0.00003   0.00004  -1.04474
   D81       -1.05245   0.00000   0.00005   0.00001   0.00006  -1.05239
   D82        3.11423   0.00000   0.00005   0.00005   0.00011   3.11433
   D83        1.02681   0.00000   0.00006   0.00002   0.00007   1.02689
   D84        1.15614   0.00000   0.00007  -0.00005   0.00002   1.15616
   D85       -0.96037   0.00000   0.00007   0.00000   0.00007  -0.96030
   D86       -3.04778   0.00000   0.00007  -0.00003   0.00004  -3.04774
   D87       -3.13635   0.00000   0.00007   0.00032   0.00039  -3.13597
   D88        0.98029   0.00000   0.00001   0.00031   0.00033   0.98062
   D89       -1.03469   0.00000   0.00004   0.00031   0.00034  -1.03435
   D90        1.09326   0.00001   0.00007   0.00032   0.00040   1.09365
   D91       -1.07328   0.00000   0.00002   0.00032   0.00034  -1.07295
   D92       -3.08826   0.00000   0.00005   0.00031   0.00036  -3.08791
   D93       -1.10495   0.00000   0.00005   0.00034   0.00039  -1.10455
   D94        3.01170   0.00000   0.00000   0.00033   0.00033   3.01203
   D95        0.99672   0.00000   0.00003   0.00033   0.00035   0.99707
   D96       -3.09886   0.00000   0.00004   0.00010   0.00014  -3.09872
   D97        0.00772   0.00000   0.00001   0.00013   0.00014   0.00786
   D98       -2.46574   0.00000   0.00006   0.00024   0.00029  -2.46544
   D99       -0.39197   0.00000  -0.00002   0.00011   0.00009  -0.39187
   D100       1.65349   0.00000  -0.00003   0.00008   0.00005   1.65354
   D101      -0.24509   0.00000   0.00011   0.00023   0.00033  -0.24476
   D102       1.82868   0.00000   0.00003   0.00010   0.00013   1.82881
   D103      -2.40904   0.00000   0.00002   0.00007   0.00008  -2.40896
   D104       1.71276   0.00000   0.00008   0.00025   0.00033   1.71308
   D105      -2.49666   0.00000   0.00000   0.00012   0.00013  -2.49653
   D106      -0.45120   0.00000  -0.00001   0.00009   0.00008  -0.45112
   D107      -0.79154   0.00000  -0.00005  -0.00037  -0.00042  -0.79196
   D108       2.38493   0.00000  -0.00002  -0.00040  -0.00042   2.38451
   D109      -3.02945  -0.00001  -0.00010  -0.00039  -0.00048  -3.02994
   D110       0.14702   0.00000  -0.00007  -0.00042  -0.00048   0.14654
   D111       1.25891   0.00000  -0.00007  -0.00038  -0.00045   1.25846
   D112      -1.84780   0.00000  -0.00004  -0.00041  -0.00045  -1.84825
   D113      -3.07877   0.00001   0.00002   0.00037   0.00039  -3.07837
   D114       0.02524   0.00000  -0.00001   0.00040   0.00039   0.02563
         Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003062     0.001800     NO 
 RMS     Displacement     0.000725     0.001200     YES
 Predicted change in Energy=-5.437208D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 12:13:57 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.829843    0.173883   -0.048294
      2          6           0       -3.992281   -0.368028    0.809987
      3          6           0       -5.358268   -0.153949    0.166982
      4          1           0       -5.496951    0.882725   -0.125935
      5          1           0       -6.135031   -0.403988    0.882682
      6          1           0       -5.494715   -0.776973   -0.708473
      7          6           0       -3.790188   -1.820595    1.230525
      8          1           0       -2.834258   -1.986556    1.719941
      9          1           0       -3.854327   -2.491167    0.378362
     10          1           0       -4.562919   -2.109156    1.935024
     11          6           0       -2.421250   -0.685566   -1.227268
     12          8           0       -1.269231   -0.910519   -1.508582
     13          7           0       -1.619961    0.442559    0.749468
     14          1           0       -1.734892    1.319268    1.233754
     15          1           0       -1.508679   -0.263623    1.463429
     16         29           0        0.090855    0.468585   -0.333160
     17          1           0        4.495747   -1.801561   -0.340842
     18          1           0        4.109888   -0.007848    1.336993
     19          1           0        4.205323    1.211221    0.072008
     20          6           0        4.520658    0.209960    0.355382
     21          6           0        4.125612   -0.839033   -0.679396
     22          1           0        4.429313    0.412514   -2.434639
     23          6           0        4.744839   -0.550015   -2.041472
     24          1           0        4.482118   -1.314723   -2.766224
     25          8           0        2.551451   -2.446938    1.077742
     26          6           0        2.602317   -1.009374   -0.804324
     27          1           0        5.600663    0.235632    0.451448
     28          7           0        1.876357    0.186600   -1.263839
     29          6           0        1.945110   -1.472451    0.472923
     30          8           0        0.905864   -0.991952    0.880791
     31          1           0        2.063473   -2.718607    1.860044
     32          1           0        5.825893   -0.526305   -1.955210
     33         17           0       -0.264316    2.546037   -1.224120
     34          1           0       -3.964855    0.247899    1.706472
     35          1           0       -3.134389    1.120326   -0.486778
     36          8           0       -3.423121   -1.124702   -1.943531
     37          1           0       -3.095075   -1.625358   -2.694702
     38          1           0        2.409881   -1.807593   -1.516578
     39          1           0        2.408966    1.024872   -1.084739
     40          1           0        1.739113    0.155309   -2.261631
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543235   0.000000
     3  C    2.558661   1.524862   0.000000
     4  H    2.760788   2.168955   1.086152   0.000000
     5  H    3.482085   2.144284   1.085406   1.755017   0.000000
     6  H    2.905427   2.174917   1.083143   1.758964   1.755248
     7  C    2.556478   1.525662   2.523432   3.472890   2.761531
     8  H    2.791804   2.188302   3.484358   4.327813   3.755079
     9  H    2.886884   2.170956   2.787312   3.786249   3.132453
    10  H    3.485594   2.150084   2.753432   3.751176   2.546871
    11  C    1.515117   2.592176   3.294332   3.623866   4.280577
    12  O    2.396639   3.617328   4.483318   4.795942   5.445248
    13  N    1.473915   2.507711   3.830150   3.998891   4.595676
    14  H    2.038252   2.849974   4.054284   4.023980   4.738574
    15  H    2.054797   2.570247   4.063513   4.443704   4.664772
    16  Cu   2.949318   4.321887   5.507325   5.606963   6.403227
    17  H    7.592906   8.684816  10.003705  10.349183  10.791832
    18  H    7.078977   8.127276   9.541292   9.758312  10.262636
    19  H    7.112250   8.380892   9.661003   9.709851  10.497095
    20  C    7.361666   8.544640   9.887421  10.051705  10.686378
    21  C    7.057099   8.266819   9.546186   9.791041  10.387981
    22  H    7.645060   9.058703  10.143276  10.202055  11.103002
    23  C    7.865913   9.192453  10.349246  10.517428  11.266923
    24  H    7.941528   9.246673  10.333648  10.553754  11.263561
    25  O    6.090565   6.871243   8.285586   8.792740   8.925618
    26  C    5.610708   6.819534   8.065116   8.344962   8.919290
    27  H    8.445531   9.618604  10.969543  11.131449  11.761020
    28  N    4.860661   6.248942   7.382616   7.493002   8.314967
    29  C    5.077624   6.048634   7.427744   7.828778   8.160771
    30  O    4.022173   4.938230   6.360119   6.747144   7.065402
    31  H    5.996064   6.580273   8.032818   8.606608   8.574856
    32  H    8.890914  10.201368  11.389811  11.555882  12.293587
    33  Cl   3.686681   5.150446   5.930720   5.599383   6.899751
    34  H    2.091156   1.088028   2.114973   2.471445   2.411068
    35  H    1.086632   2.152388   2.645149   2.401741   3.633566
    36  O    2.372809   2.911762   3.023478   3.410892   3.982632
    37  H    3.211089   3.829974   3.933996   4.319497   4.850851
    38  H    5.791097   6.962250   8.118685   8.466976   8.985659
    39  H    5.407728   6.819540   7.955271   7.965113   8.883257
    40  H    5.076865   6.523618   7.507770   7.579640   8.497155
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784649   0.000000
     8  H    3.799778   1.086679   0.000000
     9  H    2.609702   1.086261   1.759263   0.000000
    10  H    3.103390   1.084758   1.746299   1.752493   0.000000
    11  C    3.118283   3.033649   3.247952   2.809262   4.075959
    12  O    4.302642   3.832254   3.745735   3.569557   4.913607
    13  N    4.315851   3.172249   2.883910   3.706327   4.071583
    14  H    4.722577   3.752731   3.517592   4.443323   4.499289
    15  H    4.568279   2.771947   2.188940   3.411948   3.599552
    16  Cu   5.735056   4.769481   4.335808   4.983058   5.783340
    17  H   10.049590   8.433639   7.616431   8.409313   9.345245
    18  H    9.850071   8.106084   7.230706   8.397296   8.943753
    19  H    9.932412   8.629152   7.905515   8.874655   9.559174
    20  C   10.119956   8.599953   7.796249   8.799829   9.507099
    21  C    9.620571   8.201899   7.450733   8.217532   9.161822
    22  H   10.143021   9.272562   8.704915   9.217540  10.310820
    23  C   10.328449   9.228598   8.582225   9.141626  10.240986
    24  H   10.201015   9.201139   8.608507   8.987144  10.224752
    25  O    8.409526   6.374326   5.443366   6.443996   7.173792
    26  C    8.100934   6.757426   6.073150   6.729243   7.749461
    27  H   11.201706   9.644849   8.814482   9.840611  10.535532
    28  N    7.454502   6.508487   5.984600   6.535136   7.547681
    29  C    7.565076   5.795585   4.966056   5.888989   6.700565
    30  O    6.598438   4.781408   3.960041   5.015925   5.680417
    31  H    8.215438   5.955507   4.954119   6.104708   6.654782
    32  H   11.391811  10.212399   9.520362  10.149527  11.205657
    33  Cl   6.218148   6.125727   5.984689   6.389802   7.080184
    34  H    3.036905   2.129718   2.504240   3.046075   2.442462
    35  H    3.036450   3.468171   3.822616   3.782811   4.281982
    36  O    2.436757   3.270112   3.809275   2.728434   4.160706
    37  H    3.228488   3.991078   4.437067   3.281740   4.880880
    38  H    8.012356   6.781415   6.165069   6.580150   7.786169
    39  H    8.115195   7.203238   6.665308   7.330214   8.218776
    40  H    7.457192   6.831728   6.430880   6.727553   7.902867
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207017   0.000000
    13  N    2.412927   2.655677   0.000000
    14  H    3.247626   3.564996   1.008147   0.000000
    15  H    2.872398   3.051009   1.010355   1.615384   0.000000
    16  Cu   2.905541   2.265696   2.024760   2.551908   2.514432
    17  H    7.062297   5.949163   6.605053   7.144213   6.455522
    18  H    7.049150   6.151994   5.777476   5.994444   5.625807
    19  H    7.014085   6.080360   5.914704   6.053717   6.063088
    20  C    7.176130   6.184872   6.157646   6.413580   6.148573
    21  C    6.571539   5.458662   6.057701   6.531762   6.055413
    22  H    7.042283   5.922955   6.836165   7.230265   7.135253
    23  C    7.213469   6.048386   7.020344   7.497215   7.174457
    24  H    7.100755   5.901106   7.258340   7.847863   7.408402
    25  O    5.757018   4.862846   5.085040   5.708011   4.626043
    26  C    5.051729   3.936323   4.727580   5.328013   4.753854
    27  H    8.247290   7.235387   7.229734   7.456316   7.198341
    28  N    4.385366   3.340402   4.042667   4.534537   4.370258
    29  C    4.751309   3.817606   4.056288   4.681344   3.790913
    30  O    3.950629   3.232147   2.907724   3.527026   2.588425
    31  H    5.811840   5.071857   4.979361   5.578911   4.352530
    32  H    8.280739   7.119542   7.980897   8.410773   8.096421
    33  Cl   3.885311   3.610893   3.187074   3.115879   4.082346
    34  H    3.443966   4.352573   2.540133   2.518735   2.520620
    35  H    2.078013   2.940617   2.069097   2.226746   2.891635
    36  O    1.307523   2.207782   3.599991   4.349511   4.001740
    37  H    1.868317   2.291633   4.279550   5.094476   4.654141
    38  H    4.968146   3.786907   5.141767   5.875434   5.159398
    39  H    5.126100   4.177860   4.464936   4.757482   4.847815
    40  H    4.368707   3.279207   4.520244   5.063716   4.959810
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.955470   0.000000
    18  H    4.378245   2.486246   0.000000
    19  H    4.200537   3.054774   1.759382   0.000000
    20  C    4.490448   2.128747   1.086155   1.087319   0.000000
    21  C    4.255468   1.085393   2.181041   2.185064   1.525520
    22  H    4.820951   3.048037   3.808404   2.640337   2.798854
    23  C    5.061169   2.126160   3.480105   2.803538   2.524426
    24  H    5.327586   2.473798   4.322368   3.809536   3.474272
    25  O    4.067610   2.491822   2.906045   4.138711   3.385068
    26  C    2.951914   2.104151   2.803759   2.875522   2.551808
    27  H    5.570266   2.449228   1.750966   1.744341   1.084574
    28  N    2.033149   3.415540   3.433774   2.873747   3.100766
    29  C    2.802793   2.697457   2.752807   3.531486   3.078599
    30  O    2.066660   3.877514   3.382655   4.049016   3.845437
    31  H    4.342758   3.405999   3.436512   4.819558   4.108317
    32  H    6.042475   2.449847   3.748609   3.123276   2.754007
    33  Cl   2.288180   6.506918   5.675852   4.841420   5.554103
    34  H    4.545062   8.942793   8.087237   8.387566   8.592486
    35  H    3.294020   8.171762   7.555030   7.361513   7.754853
    36  O    4.180896   8.107726   8.291890   8.228736   8.376750
    37  H    4.484599   7.949357   8.413227   8.306423   8.406592
    38  H    3.458228   2.394416   3.777827   3.854926   3.468448
    39  H    2.499592   3.591206   3.134395   2.144688   2.682773
    40  H    2.556148   3.888162   4.312457   3.555701   3.819520
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.177035   0.000000
    23  C    1.523884   1.086554   0.000000
    24  H    2.169845   1.759570   1.085848   0.000000
    25  O    2.854974   4.903025   4.258963   4.448085   0.000000
    26  C    1.537872   2.831538   2.516336   2.734217   2.368829
    27  H    2.146972   3.119750   2.750331   3.742747   4.109273
    28  N    2.540206   2.817694   3.061945   3.361714   3.588074
    29  C    2.546301   4.263599   3.874474   4.117446   1.297336
    30  O    3.581110   5.037787   4.844859   5.118055   2.205387
    31  H    3.772794   5.817682   5.207143   5.405838   0.961209
    32  H    2.148594   1.749762   1.084749   1.756439   4.858971
    33  Cl   5.570179   5.295982   5.945186   6.309690   6.177128
    34  H    8.504672   9.361514   9.515383   9.684944   7.079526
    35  H    7.522221   7.842497   8.203008   8.314837   6.892160
    36  O    7.659179   8.016542   8.188738   7.950204   6.824361
    37  H    7.537777   7.799806   7.940234   7.583895   6.840291
    38  H    2.140728   3.138442   2.703525   2.469556   2.675687
    39  H    2.566188   2.505797   2.975216   3.549515   4.092688
    40  H    3.031099   2.708000   3.095213   3.152727   4.310800
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480960   0.000000
    28  N    1.472592   4.100619   0.000000
    29  C    1.509212   4.034982   2.402815   0.000000
    30  O    2.391206   4.871595   2.632542   1.215429   0.000000
    31  H    3.211026   4.819065   4.270115   1.868426   2.297897
    32  H    3.456781   2.534418   4.072476   4.674559   5.697931
    33  Cl   4.586367   6.522536   3.186063   4.889761   4.279876
    34  H    7.142309   9.647506   6.553339   6.277653   5.093415
    35  H    6.127500   8.829728   5.155894   5.783150   4.759790
    36  O    6.133270   9.434783   5.501451   5.897295   5.170544
    37  H    6.034338   9.432783   5.481395   5.954888   5.403042
    38  H    1.086964   4.269542   2.079743   2.070373   2.945287
    39  H    2.062565   3.629008   1.009183   2.979614   3.192209
    40  H    2.055566   4.720044   1.007672   3.189016   3.447510
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.789487   0.000000
    33  Cl   6.530478   6.860351   0.000000
    34  H    6.720451  10.481700   5.250124   0.000000
    35  H    6.874790   9.227911   3.288412   2.502228   0.000000
    36  O    6.863703   9.268359   4.895910   3.937008   2.691774
    37  H    6.967892   9.018782   5.251318   4.861681   3.523529
    38  H    3.514472   3.674675   5.117710   7.433058   6.353906
    39  H    4.775431   3.852176   3.078929   7.001438   5.576330
    40  H    5.035157   4.154547   3.287208   6.949076   5.275640
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960484   0.000000
    38  H    5.888339   5.632559   0.000000
    39  H    6.274666   6.317449   2.865196   0.000000
    40  H    5.328065   5.169883   2.204092   1.609322   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.71D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.776315    0.220478   -0.250232
      2          6           0        3.985133   -0.653483   -0.645866
      3          6           0        5.307612   -0.122582   -0.103280
      4          1           0        5.443576    0.925290   -0.354684
      5          1           0        6.126944   -0.679817   -0.546329
      6          1           0        5.373576   -0.226547    0.972841
      7          6           0        3.787557   -2.126903   -0.302879
      8          1           0        2.864486   -2.532010   -0.708711
      9          1           0        3.782172   -2.285080    0.771790
     10          1           0        4.601452   -2.712098   -0.717393
     11          6           0        2.273916    0.051422    1.169133
     12          8           0        1.101774   -0.026324    1.446495
     13          7           0        1.628269    0.034867   -1.155750
     14          1           0        1.790734    0.557893   -2.002160
     15          1           0        1.553897   -0.934443   -1.430928
     16         29           0       -0.151588    0.561804   -0.346985
     17          1           0       -4.584608   -1.489234    0.488637
     18          1           0       -4.055103   -0.757049   -1.827600
     19          1           0       -4.215759    0.926876   -1.343851
     20          6           0       -4.527990   -0.088897   -1.113678
     21          6           0       -4.222125   -0.478666    0.329145
     22          1           0       -4.623357    1.472663    1.207102
     23          6           0       -4.927648    0.436047    1.323006
     24          1           0       -4.727863    0.136746    2.347492
     25          8           0       -2.559470   -2.716009   -0.287906
     26          6           0       -2.713972   -0.535460    0.624609
     27          1           0       -5.598361   -0.134901   -1.282466
     28          7           0       -2.000819    0.744560    0.478022
     29          6           0       -1.979286   -1.558467   -0.206903
     30          8           0       -0.906696   -1.323816   -0.728208
     31          1           0       -2.024045   -3.330575   -0.797368
     32          1           0       -5.999765    0.393184    1.163607
     33         17           0        0.177253    2.813955   -0.582454
     34          1           0        4.029232   -0.564028   -1.729313
     35          1           0        3.066296    1.265399   -0.319670
     36          8           0        3.217123    0.044657    2.074633
     37          1           0        2.830271   -0.023607    2.951112
     38          1           0       -2.584015   -0.871395    1.650158
     39          1           0       -2.505725    1.373233   -0.128848
     40          1           0       -1.932364    1.214971    1.366521
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5921733      0.1824025      0.1628651
 Leave Link  202 at Wed Aug  4 12:13:57 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.9213419967 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.54D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.40%
 GePol: Cavity surface area                          =    372.946 Ang**2
 GePol: Cavity volume                                =    401.329 Ang**3
 Leave Link  301 at Wed Aug  4 12:13:57 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.25D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 12:13:58 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 12:13:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-15095.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000275   -0.000003   -0.000056 Ang=  -0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Wed Aug  4 12:13:59 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2740.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   2705    700.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2740.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.32D-11 for   2491   2400.
 E= -2905.10970689275    
 DIIS: error= 2.93D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10970689275     IErMin= 1 ErrMin= 2.93D-05
 ErrMax= 2.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 5.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 RMSDP=3.28D-05 MaxDP=5.32D-03              OVMax= 2.17D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.89D-05    CP:  1.00D+00
 E= -2905.10970892628     Delta-E=       -0.000002033532 Rises=F Damp=F
 DIIS: error= 6.60D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10970892628     IErMin= 2 ErrMin= 6.60D-06
 ErrMax= 6.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 5.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff:     -0.111D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.41D-06 MaxDP=4.82D-04 DE=-2.03D-06 OVMax= 5.23D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.00D+00  1.08D+00
 E= -2905.10970899959     Delta-E=       -0.000000073303 Rises=F Damp=F
 DIIS: error= 3.08D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10970899959     IErMin= 3 ErrMin= 3.08D-06
 ErrMax= 3.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-01 0.454D+00 0.607D+00
 Coeff:     -0.609D-01 0.454D+00 0.607D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.97D-07 MaxDP=1.28D-04 DE=-7.33D-08 OVMax= 1.92D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.25D-07    CP:  1.00D+00  1.09D+00  8.48D-01
 E= -2905.10970901284     Delta-E=       -0.000000013259 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10970901284     IErMin= 4 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 6.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-02-0.249D-01 0.217D+00 0.810D+00
 Coeff:     -0.276D-02-0.249D-01 0.217D+00 0.810D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=4.19D-05 DE=-1.33D-08 OVMax= 1.56D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.00D+00  1.08D+00  8.96D-01  9.43D-01
 E= -2905.10970901562     Delta-E=       -0.000000002774 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10970901562     IErMin= 5 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 7.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-02-0.510D-01 0.594D-01 0.404D+00 0.584D+00
 Coeff:      0.354D-02-0.510D-01 0.594D-01 0.404D+00 0.584D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.40D-05 DE=-2.77D-09 OVMax= 9.47D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.74D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.02D+00  9.87D-01
 E= -2905.10970901665     Delta-E=       -0.000000001028 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10970901665     IErMin= 6 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 2.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-02-0.965D-02-0.429D-01-0.968D-01 0.154D+00 0.994D+00
 Coeff:      0.178D-02-0.965D-02-0.429D-01-0.968D-01 0.154D+00 0.994D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=2.01D-05 DE=-1.03D-09 OVMax= 1.55D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.40D-08    CP:  1.00D+00  1.09D+00  9.14D-01  1.06D+00  9.93D-01
                    CP:  1.41D+00
 E= -2905.10970901776     Delta-E=       -0.000000001117 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10970901776     IErMin= 7 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-10 BMatP= 7.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.240D-01-0.490D-01-0.259D+00-0.267D+00 0.459D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.114D-02 0.240D-01-0.490D-01-0.259D+00-0.267D+00 0.459D+00
 Coeff:      0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.19D-05 DE=-1.12D-09 OVMax= 2.05D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.24D-08    CP:  1.00D+00  1.08D+00  9.11D-01  1.10D+00  1.13D+00
                    CP:  2.02D+00  1.62D+00
 E= -2905.10970901914     Delta-E=       -0.000000001379 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10970901914     IErMin= 8 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 5.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-02 0.314D-01 0.482D-02-0.105D+00-0.362D+00-0.710D+00
 Coeff-Com:  0.849D+00 0.129D+01
 Coeff:     -0.289D-02 0.314D-01 0.482D-02-0.105D+00-0.362D+00-0.710D+00
 Coeff:      0.849D+00 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=3.11D-05 DE=-1.38D-09 OVMax= 3.37D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.75D-08    CP:  1.00D+00  1.08D+00  9.05D-01  1.12D+00  1.29D+00
                    CP:  2.83D+00  2.74D+00  2.25D+00
 E= -2905.10970902075     Delta-E=       -0.000000001607 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10970902075     IErMin= 9 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 4.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-03-0.390D-02 0.487D-01 0.178D+00 0.340D-01-0.885D+00
 Coeff-Com: -0.476D+00 0.693D+00 0.141D+01
 Coeff:     -0.708D-03-0.390D-02 0.487D-01 0.178D+00 0.340D-01-0.885D+00
 Coeff:     -0.476D+00 0.693D+00 0.141D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=3.84D-05 DE=-1.61D-09 OVMax= 4.17D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.00D+00  1.08D+00  9.00D-01  1.11D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2905.10970902194     Delta-E=       -0.000000001191 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10970902194     IErMin=10 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-03-0.137D-01 0.144D-01 0.975D-01 0.136D+00-0.616D-01
 Coeff-Com: -0.471D+00-0.200D+00 0.500D+00 0.998D+00
 Coeff:      0.830D-03-0.137D-01 0.144D-01 0.975D-01 0.136D+00-0.616D-01
 Coeff:     -0.471D+00-0.200D+00 0.500D+00 0.998D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.16D-08 MaxDP=1.65D-05 DE=-1.19D-09 OVMax= 1.72D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.66D-08    CP:  1.00D+00  1.08D+00  9.00D-01  1.11D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00  1.56D+00
 E= -2905.10970902202     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10970902202     IErMin=11 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-03-0.342D-02-0.128D-03 0.104D-01 0.320D-01 0.538D-01
 Coeff-Com: -0.708D-01-0.114D+00 0.541D-02 0.252D+00 0.835D+00
 Coeff:      0.295D-03-0.342D-02-0.128D-03 0.104D-01 0.320D-01 0.538D-01
 Coeff:     -0.708D-01-0.114D+00 0.541D-02 0.252D+00 0.835D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=3.85D-06 DE=-7.55D-11 OVMax= 1.99D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.01D-09    CP:  1.00D+00  1.08D+00  8.99D-01  1.12D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.63D+00
                    CP:  1.15D+00
 E= -2905.10970902208     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10970902208     IErMin=12 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 4.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.233D-02-0.346D-02-0.208D-01-0.231D-01 0.290D-01
 Coeff-Com:  0.102D+00 0.884D-02-0.124D+00-0.175D+00 0.295D+00 0.908D+00
 Coeff:     -0.111D-03 0.233D-02-0.346D-02-0.208D-01-0.231D-01 0.290D-01
 Coeff:      0.102D+00 0.884D-02-0.124D+00-0.175D+00 0.295D+00 0.908D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.59D-09 MaxDP=2.10D-06 DE=-6.91D-11 OVMax= 9.05D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.68D-09    CP:  1.00D+00  1.08D+00  8.98D-01  1.12D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.23D+00  1.45D+00
 E= -2905.10970902213     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 9.12D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10970902213     IErMin=13 ErrMin= 9.12D-08
 ErrMax= 9.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-04 0.831D-03 0.617D-03-0.207D-03-0.670D-02-0.238D-01
 Coeff-Com:  0.104D-01 0.346D-01 0.191D-01-0.628D-01-0.326D+00-0.119D+00
 Coeff-Com:  0.147D+01
 Coeff:     -0.832D-04 0.831D-03 0.617D-03-0.207D-03-0.670D-02-0.238D-01
 Coeff:      0.104D-01 0.346D-01 0.191D-01-0.628D-01-0.326D+00-0.119D+00
 Coeff:      0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.89D-09 MaxDP=1.22D-06 DE=-4.09D-11 OVMax= 1.47D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.42D-09    CP:  1.00D+00  1.08D+00  8.98D-01  1.11D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.27D+00  1.63D+00  1.82D+00
 E= -2905.10970902209     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 7.16D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2905.10970902213     IErMin=14 ErrMin= 7.16D-08
 ErrMax= 7.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-04-0.174D-02 0.298D-02 0.171D-01 0.174D-01-0.283D-01
 Coeff-Com: -0.874D-01 0.411D-02 0.111D+00 0.130D+00-0.363D+00-0.819D+00
 Coeff-Com:  0.451D+00 0.157D+01
 Coeff:      0.693D-04-0.174D-02 0.298D-02 0.171D-01 0.174D-01-0.283D-01
 Coeff:     -0.874D-01 0.411D-02 0.111D+00 0.130D+00-0.363D+00-0.819D+00
 Coeff:      0.451D+00 0.157D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.02D-09 MaxDP=7.57D-07 DE= 4.00D-11 OVMax= 2.25D-06

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2905.10970902     A.U. after   14 cycles
            NFock= 14  Conv=0.80D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900718227996D+03 PE=-1.118617450721D+04 EE= 3.224425228199D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 12:20:41 2021, MaxMem=  4294967296 cpu:      6387.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14217052D+03


 **** Warning!!: The largest beta MO coefficient is  0.14050591D+03

 Leave Link  801 at Wed Aug  4 12:20:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 12:20:42 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 12:20:42 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 12:35:21 2021, MaxMem=  4294967296 cpu:     13992.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 4.63D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-03 7.68D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.80D-05 6.77D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-07 4.74D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.19D-09 4.04D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.41D-11 4.42D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.40D-13 4.39D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D-14 5.69D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.24D-16 1.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 14:05:21 2021, MaxMem=  4294967296 cpu:     86322.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Aug  4 14:05:40 2021, MaxMem=  4294967296 cpu:       293.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 14:05:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 14:15:40 2021, MaxMem=  4294967296 cpu:      9581.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.56216524D-01-3.40968323D+00 2.66222242D-01
 Polarizability= 2.40004590D+02 2.72903538D+00 2.13648310D+02
                -6.79107116D+00 8.16918723D-01 1.96062831D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000344    0.000000196   -0.000003192
      2        6          -0.000000355    0.000002602   -0.000001710
      3        6          -0.000000224    0.000000204   -0.000002845
      4        1          -0.000000247   -0.000000989   -0.000006278
      5        1          -0.000000385    0.000002217   -0.000002363
      6        1           0.000000196   -0.000002683   -0.000000941
      7        6          -0.000000372    0.000003722    0.000003099
      8        1          -0.000000583    0.000005862    0.000003713
      9        1           0.000000191    0.000001156    0.000005100
     10        1          -0.000000387    0.000006047    0.000003664
     11        6           0.000000306   -0.000003770   -0.000000411
     12        8          -0.000000326   -0.000003946    0.000000770
     13        7          -0.000000162    0.000002599   -0.000002977
     14        1          -0.000001407    0.000004398   -0.000006372
     15        1          -0.000000545    0.000004700   -0.000001146
     16       29           0.000000517   -0.000001344   -0.000003141
     17        1           0.000000218    0.000000884    0.000005772
     18        1          -0.000000764    0.000005736   -0.000000011
     19        1           0.000000009    0.000000888   -0.000003938
     20        6          -0.000000564    0.000003449   -0.000001091
     21        6           0.000000347   -0.000001579    0.000001789
     22        1           0.000000901   -0.000006550   -0.000001349
     23        6           0.000000886   -0.000004538    0.000002023
     24        1           0.000000272   -0.000007236    0.000004052
     25        8           0.000000177    0.000003824    0.000007390
     26        6           0.000001425   -0.000000116    0.000002150
     27        1          -0.000000455    0.000003273   -0.000000574
     28        7           0.000000379   -0.000006048    0.000000108
     29        6           0.000001360    0.000002576    0.000003374
     30        8          -0.000002399    0.000004610    0.000001298
     31        1          -0.000000275    0.000007188    0.000007878
     32        1           0.000000792   -0.000004453    0.000002179
     33       17          -0.000000273   -0.000003504   -0.000009752
     34        1          -0.000001121    0.000005434   -0.000003453
     35        1           0.000000216   -0.000001041   -0.000006037
     36        8           0.000000733   -0.000006166    0.000000870
     37        1           0.000000828   -0.000008724    0.000002348
     38        1           0.000000663   -0.000002546    0.000004873
     39        1          -0.000001914   -0.000000708   -0.000004275
     40        1           0.000001998   -0.000005626   -0.000000598
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009752 RMS     0.000003334
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug  4 14:15:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002462 RMS     0.000000529
 Search for a local minimum.
 Step number  14 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52862D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.84D-07 DEPred=-5.44D-08 R= 1.07D+01
 Trust test= 1.07D+01 RLast= 5.15D-03 DXMaxT set to 1.50D+00
 ITU=  0 -1  0  0  1  1  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00063   0.00116   0.00202   0.00209   0.00248
     Eigenvalues ---    0.00262   0.00292   0.00310   0.00374   0.00640
     Eigenvalues ---    0.00721   0.01035   0.01208   0.01935   0.01989
     Eigenvalues ---    0.02009   0.02177   0.02869   0.03022   0.03415
     Eigenvalues ---    0.03480   0.03754   0.03841   0.03974   0.04099
     Eigenvalues ---    0.04370   0.04508   0.04540   0.04550   0.04633
     Eigenvalues ---    0.04654   0.04678   0.04765   0.04771   0.04824
     Eigenvalues ---    0.04858   0.04872   0.04916   0.04981   0.05003
     Eigenvalues ---    0.05106   0.05132   0.05602   0.05690   0.05950
     Eigenvalues ---    0.06292   0.07308   0.07965   0.08469   0.09398
     Eigenvalues ---    0.10300   0.12541   0.12635   0.12844   0.12977
     Eigenvalues ---    0.13310   0.13641   0.13759   0.14066   0.14306
     Eigenvalues ---    0.15077   0.15330   0.15572   0.15666   0.15967
     Eigenvalues ---    0.16208   0.17097   0.17330   0.18505   0.19112
     Eigenvalues ---    0.19472   0.19496   0.20468   0.21357   0.24843
     Eigenvalues ---    0.25369   0.25537   0.27248   0.28081   0.30537
     Eigenvalues ---    0.30574   0.31181   0.31699   0.31886   0.33735
     Eigenvalues ---    0.34281   0.34853   0.34869   0.35025   0.35052
     Eigenvalues ---    0.35173   0.35229   0.35286   0.35367   0.35498
     Eigenvalues ---    0.35603   0.35694   0.35786   0.36135   0.36149
     Eigenvalues ---    0.36242   0.36286   0.38230   0.46875   0.47208
     Eigenvalues ---    0.47624   0.47896   0.48385   0.50217   0.54945
     Eigenvalues ---    0.55087   0.73776   0.81436   0.88771
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11
 RFO step:  Lambda=-2.16157885D-10.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.62D-04 SmlDif=  1.00D-05
 RMS Error=  0.3657210658D-05 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.98314    0.02651   -0.01126    0.00161
 Iteration  1 RMS(Cart)=  0.00019323 RMS(Int)=  0.00000043
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000043
 ITry= 1 IFail=0 DXMaxC= 8.35D-04 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91629   0.00000   0.00000   0.00000   0.00000   2.91629
    R2        2.86316   0.00000   0.00000   0.00000   0.00000   2.86316
    R3        2.78530   0.00000   0.00000   0.00000   0.00000   2.78529
    R4        2.05344   0.00000   0.00000   0.00000   0.00000   2.05344
    R5        2.88157   0.00000   0.00000   0.00000   0.00000   2.88157
    R6        2.88308   0.00000   0.00000   0.00000   0.00000   2.88308
    R7        2.05607   0.00000   0.00000   0.00000   0.00000   2.05608
    R8        2.05253   0.00000   0.00000   0.00000   0.00000   2.05253
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04684   0.00000   0.00000   0.00000   0.00000   2.04684
   R11        2.05353   0.00000   0.00000   0.00000   0.00000   2.05353
   R12        2.05274   0.00000   0.00000   0.00000   0.00000   2.05274
   R13        2.04989   0.00000   0.00000   0.00000   0.00000   2.04990
   R14        2.28093   0.00000   0.00000   0.00000   0.00000   2.28093
   R15        2.47086   0.00000   0.00000   0.00000   0.00000   2.47086
   R16        1.90512   0.00000   0.00000   0.00000   0.00000   1.90512
   R17        1.90929   0.00000   0.00000   0.00000   0.00000   1.90929
   R18        3.82624   0.00000  -0.00001   0.00001   0.00000   3.82624
   R19        3.84209   0.00000  -0.00001   0.00000  -0.00001   3.84209
   R20        3.90542   0.00000   0.00001  -0.00002  -0.00001   3.90541
   R21        4.32403   0.00000   0.00000   0.00000   0.00001   4.32404
   R22        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R23        2.05254   0.00000   0.00000   0.00000   0.00000   2.05254
   R24        2.05473   0.00000   0.00000   0.00000   0.00000   2.05473
   R25        2.88282   0.00000   0.00000   0.00000   0.00000   2.88281
   R26        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R27        2.87972   0.00000   0.00000   0.00000   0.00000   2.87972
   R28        2.90616   0.00000  -0.00001   0.00000  -0.00001   2.90615
   R29        2.05329   0.00000   0.00000   0.00000   0.00000   2.05329
   R30        2.05196   0.00000   0.00000   0.00000   0.00000   2.05196
   R31        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R32        2.45161   0.00000   0.00000   0.00000   0.00000   2.45161
   R33        1.81642   0.00000   0.00000   0.00000   0.00000   1.81642
   R34        2.78279   0.00000   0.00000  -0.00001  -0.00001   2.78279
   R35        2.85200   0.00000   0.00000   0.00000   0.00000   2.85200
   R36        2.05406   0.00000   0.00000   0.00000   0.00000   2.05407
   R37        1.90708   0.00000   0.00000   0.00000   0.00000   1.90708
   R38        1.90422   0.00000   0.00000   0.00000   0.00000   1.90422
   R39        2.29683   0.00000   0.00000   0.00000   0.00000   2.29683
   R40        1.81505   0.00000   0.00000   0.00000   0.00000   1.81505
    A1        2.02274   0.00000   0.00001   0.00000   0.00001   2.02275
    A2        1.96200   0.00000   0.00001   0.00000   0.00001   1.96201
    A3        1.89564   0.00000   0.00000   0.00000   0.00000   1.89564
    A4        1.87885   0.00000  -0.00001   0.00000  -0.00001   1.87885
    A5        1.82932   0.00000   0.00000   0.00000  -0.00001   1.82931
    A6        1.86471   0.00000  -0.00001   0.00000  -0.00001   1.86470
    A7        1.97246   0.00000   0.00000   0.00000   0.00000   1.97245
    A8        1.96910   0.00000   0.00001   0.00000   0.00001   1.96910
    A9        1.81365   0.00000   0.00000   0.00000   0.00000   1.81365
   A10        1.94826   0.00000   0.00000   0.00000   0.00000   1.94825
   A11        1.86560   0.00000   0.00000   0.00000   0.00000   1.86560
   A12        1.88443   0.00000   0.00000   0.00000   0.00000   1.88443
   A13        1.94131   0.00000   0.00000   0.00000   0.00000   1.94131
   A14        1.90783   0.00000   0.00000   0.00000   0.00000   1.90783
   A15        1.95295   0.00000   0.00000   0.00000   0.00000   1.95295
   A16        1.88212   0.00000   0.00000   0.00000   0.00000   1.88212
   A17        1.89119   0.00000   0.00000   0.00000   0.00000   1.89119
   A18        1.88630   0.00000   0.00000   0.00000   0.00000   1.88630
   A19        1.96717   0.00000   0.00000   0.00000   0.00000   1.96717
   A20        1.94302   0.00000   0.00000   0.00000   0.00000   1.94302
   A21        1.91551   0.00000   0.00000   0.00000   0.00000   1.91551
   A22        1.88702   0.00000   0.00000   0.00000   0.00000   1.88702
   A23        1.86870   0.00000   0.00000   0.00000   0.00000   1.86870
   A24        1.87886   0.00000   0.00000   0.00000   0.00000   1.87886
   A25        2.14655   0.00000   0.00000   0.00000   0.00000   2.14654
   A26        1.99341   0.00000   0.00000   0.00000   0.00000   1.99341
   A27        2.14249   0.00000   0.00000   0.00000   0.00000   2.14249
   A28        1.90175   0.00000   0.00000   0.00000   0.00000   1.90175
   A29        1.92354   0.00000   0.00000   0.00000   0.00001   1.92355
   A30        1.98944   0.00000  -0.00002   0.00001  -0.00002   1.98943
   A31        1.85555   0.00000   0.00000   0.00000   0.00000   1.85555
   A32        1.91984   0.00000   0.00001  -0.00001   0.00000   1.91985
   A33        1.86895   0.00000   0.00000   0.00001   0.00001   1.86896
   A34        1.58085   0.00000   0.00000   0.00001   0.00001   1.58086
   A35        1.65963   0.00000   0.00000  -0.00001  -0.00001   1.65962
   A36        1.39442   0.00000  -0.00001   0.00000  -0.00001   1.39441
   A37        1.65489   0.00000   0.00001  -0.00002  -0.00001   1.65488
   A38        2.76948   0.00000   0.00006  -0.00003   0.00003   2.76951
   A39        1.88653   0.00000   0.00000   0.00000   0.00001   1.88654
   A40        1.95756   0.00000   0.00000   0.00000   0.00000   1.95757
   A41        1.87684   0.00000   0.00000   0.00000   0.00000   1.87685
   A42        1.96203   0.00000   0.00000  -0.00001  -0.00001   1.96202
   A43        1.86510   0.00000   0.00000   0.00000   0.00000   1.86510
   A44        1.91158   0.00000   0.00000   0.00000   0.00000   1.91158
   A45        1.88589   0.00000   0.00000   0.00000   0.00000   1.88589
   A46        1.88433   0.00000   0.00000   0.00000   0.00000   1.88433
   A47        1.83889   0.00000   0.00000   0.00000   0.00000   1.83889
   A48        1.95050   0.00000   0.00000   0.00000  -0.00001   1.95049
   A49        1.96901   0.00000   0.00001   0.00000   0.00001   1.96901
   A50        1.92932   0.00000   0.00000   0.00000   0.00000   1.92932
   A51        1.95351   0.00000   0.00000   0.00000  -0.00001   1.95350
   A52        1.94411   0.00000   0.00000   0.00000   0.00000   1.94410
   A53        1.91562   0.00000   0.00000   0.00000   0.00000   1.91562
   A54        1.88818   0.00000   0.00000   0.00000   0.00000   1.88819
   A55        1.87425   0.00000   0.00000   0.00000   0.00000   1.87425
   A56        1.88556   0.00000   0.00000   0.00000   0.00000   1.88557
   A57        1.93313   0.00000   0.00000   0.00000   0.00000   1.93312
   A58        2.00832   0.00000   0.00002   0.00001   0.00003   2.00835
   A59        1.97858   0.00000   0.00003   0.00001   0.00004   1.97862
   A60        1.88592   0.00000   0.00000   0.00000  -0.00001   1.88591
   A61        1.87403   0.00000  -0.00002   0.00000  -0.00002   1.87401
   A62        1.88038   0.00000  -0.00002  -0.00001  -0.00003   1.88035
   A63        1.82568   0.00000  -0.00002  -0.00001  -0.00002   1.82566
   A64        1.98530   0.00000  -0.00003   0.00001  -0.00001   1.98529
   A65        1.84111   0.00000   0.00001  -0.00005  -0.00004   1.84107
   A66        1.91555   0.00000   0.00001   0.00003   0.00004   1.91559
   A67        1.93805   0.00000   0.00000   0.00002   0.00001   1.93807
   A68        1.92934   0.00000   0.00000   0.00000   0.00000   1.92934
   A69        1.84773   0.00000   0.00000  -0.00001   0.00000   1.84772
   A70        2.00589   0.00000   0.00001   0.00000   0.00001   2.00591
   A71        2.14139   0.00000   0.00000   0.00000   0.00000   2.14139
   A72        2.13535   0.00000  -0.00001   0.00000  -0.00002   2.13533
   A73        2.00365   0.00000  -0.00001   0.00001   0.00000   2.00366
   A74        1.91961   0.00000   0.00000   0.00000   0.00000   1.91961
   A75        2.97527   0.00000  -0.00001   0.00001   0.00000   2.97527
   A76        3.09228   0.00000   0.00000   0.00007   0.00007   3.09235
    D1       -1.35458   0.00000   0.00000   0.00000   0.00000  -1.35457
    D2        0.87629   0.00000   0.00000   0.00000   0.00000   0.87629
    D3        2.91282   0.00000   0.00000   0.00000   0.00000   2.91283
    D4        2.75760   0.00000   0.00000   0.00000   0.00000   2.75760
    D5       -1.29472   0.00000   0.00000   0.00000  -0.00001  -1.29473
    D6        0.74181   0.00000   0.00000   0.00000   0.00000   0.74181
    D7        0.69799   0.00000   0.00000   0.00000   0.00000   0.69800
    D8        2.92886   0.00000   0.00001   0.00000   0.00000   2.92886
    D9       -1.31779   0.00000   0.00001   0.00000   0.00000  -1.31779
   D10       -2.37850   0.00000  -0.00006  -0.00002  -0.00008  -2.37858
   D11        0.80351   0.00000  -0.00006  -0.00002  -0.00007   0.80343
   D12       -0.16513   0.00000  -0.00005  -0.00002  -0.00007  -0.16519
   D13        3.01687   0.00000  -0.00005  -0.00001  -0.00006   3.01681
   D14        1.81566   0.00000  -0.00006  -0.00002  -0.00008   1.81557
   D15       -1.28553   0.00000  -0.00006  -0.00001  -0.00008  -1.28560
   D16       -1.37328   0.00000   0.00011  -0.00001   0.00011  -1.37317
   D17        0.65648   0.00000   0.00012  -0.00001   0.00011   0.65659
   D18        2.75832   0.00000   0.00011   0.00000   0.00011   2.75843
   D19        2.66144   0.00000   0.00010  -0.00001   0.00009   2.66154
   D20       -1.59198   0.00000   0.00011  -0.00002   0.00009  -1.59188
   D21        0.50986   0.00000   0.00010   0.00000   0.00010   0.50996
   D22        0.70452   0.00000   0.00011  -0.00001   0.00011   0.70462
   D23        2.73428   0.00000   0.00012  -0.00001   0.00011   2.73439
   D24       -1.44707   0.00000   0.00011   0.00000   0.00011  -1.44696
   D25       -0.90414   0.00000   0.00000   0.00000   0.00000  -0.90414
   D26       -2.98053   0.00000   0.00000   0.00000   0.00000  -2.98053
   D27        1.21381   0.00000   0.00000   0.00000   0.00000   1.21382
   D28        3.13734   0.00000   0.00000   0.00000   0.00000   3.13733
   D29        1.06094   0.00000   0.00000   0.00000   0.00000   1.06094
   D30       -1.02790   0.00000   0.00000   0.00000   0.00000  -1.02790
   D31        1.08038   0.00000   0.00000   0.00000   0.00000   1.08039
   D32       -0.99601   0.00000   0.00000   0.00000   0.00000  -0.99601
   D33       -3.08485   0.00000   0.00000   0.00000   0.00000  -3.08485
   D34        0.93010   0.00000   0.00000  -0.00001  -0.00001   0.93008
   D35       -1.19376   0.00000   0.00000  -0.00001  -0.00001  -1.19378
   D36        3.01109   0.00000   0.00000  -0.00001  -0.00001   3.01107
   D37       -3.10959   0.00000   0.00000  -0.00001  -0.00001  -3.10961
   D38        1.04973   0.00000   0.00000  -0.00001  -0.00001   1.04972
   D39       -1.02860   0.00000   0.00000  -0.00001  -0.00002  -1.02862
   D40       -1.06398   0.00000   0.00000  -0.00002  -0.00002  -1.06400
   D41        3.09534   0.00000   0.00000  -0.00001  -0.00002   3.09532
   D42        1.01701   0.00000  -0.00001  -0.00001  -0.00002   1.01699
   D43        3.09510   0.00000   0.00000  -0.00001  -0.00001   3.09509
   D44       -0.00619   0.00000   0.00000   0.00000   0.00000  -0.00619
   D45       -2.16139   0.00000  -0.00010  -0.00002  -0.00012  -2.16150
   D46        1.33937   0.00000  -0.00016   0.00000  -0.00015   1.33922
   D47        1.98007   0.00000  -0.00009  -0.00002  -0.00011   1.97996
   D48       -0.80236   0.00000  -0.00015   0.00001  -0.00014  -0.80250
   D49       -0.02924   0.00000  -0.00010  -0.00001  -0.00011  -0.02936
   D50       -2.81167   0.00000  -0.00016   0.00002  -0.00015  -2.81182
   D51       -1.91339   0.00000   0.00010  -0.00009   0.00002  -1.91338
   D52        2.26040   0.00000   0.00013  -0.00007   0.00006   2.26046
   D53        0.22670   0.00000   0.00010  -0.00004   0.00007   0.22676
   D54        2.16302   0.00000   0.00010  -0.00007   0.00003   2.16305
   D55        0.05363   0.00000   0.00013  -0.00005   0.00007   0.05370
   D56       -1.98008   0.00000   0.00011  -0.00002   0.00008  -1.97999
   D57        0.17471   0.00000   0.00010  -0.00006   0.00004   0.17475
   D58       -1.93468   0.00000   0.00012  -0.00004   0.00008  -1.93460
   D59        2.31480   0.00000   0.00010  -0.00001   0.00009   2.31489
   D60        0.21167   0.00000   0.00021  -0.00005   0.00016   0.21183
   D61       -1.91652   0.00000   0.00022  -0.00004   0.00018  -1.91634
   D62        2.38332   0.00000   0.00020  -0.00002   0.00018   2.38350
   D63        2.98952   0.00000   0.00027  -0.00007   0.00020   2.98972
   D64        0.86133   0.00000   0.00028  -0.00006   0.00022   0.86155
   D65       -1.12202   0.00000   0.00026  -0.00004   0.00022  -1.12180
   D66        2.95879   0.00000  -0.00012   0.00013   0.00002   2.95881
   D67       -0.13349   0.00000  -0.00011   0.00006  -0.00005  -0.13354
   D68       -1.48045   0.00000  -0.00008   0.00011   0.00003  -1.48042
   D69       -1.03748   0.00000  -0.00003  -0.00004  -0.00007  -1.03755
   D70       -3.10818   0.00000  -0.00002  -0.00004  -0.00007  -3.10825
   D71        0.98823   0.00000  -0.00002  -0.00004  -0.00006   0.98816
   D72        3.11550   0.00000  -0.00003  -0.00004  -0.00007   3.11542
   D73        1.04480   0.00000  -0.00003  -0.00004  -0.00007   1.04472
   D74       -1.14198   0.00000  -0.00003  -0.00004  -0.00007  -1.14205
   D75        1.04495   0.00000  -0.00002  -0.00004  -0.00006   1.04488
   D76       -1.02576   0.00000  -0.00002  -0.00004  -0.00006  -1.02582
   D77        3.07066   0.00000  -0.00002  -0.00004  -0.00006   3.07060
   D78       -3.12402   0.00000   0.00001   0.00003   0.00004  -3.12399
   D79        1.04270   0.00000   0.00001   0.00003   0.00004   1.04275
   D80       -1.04474   0.00000   0.00001   0.00003   0.00004  -1.04471
   D81       -1.05239   0.00000   0.00001   0.00003   0.00004  -1.05236
   D82        3.11433   0.00000   0.00001   0.00003   0.00004   3.11438
   D83        1.02689   0.00000   0.00001   0.00003   0.00004   1.02693
   D84        1.15616   0.00000   0.00002   0.00002   0.00004   1.15620
   D85       -0.96030   0.00000   0.00001   0.00003   0.00004  -0.96025
   D86       -3.04774   0.00000   0.00001   0.00003   0.00004  -3.04770
   D87       -3.13597   0.00000   0.00000  -0.00003  -0.00004  -3.13600
   D88        0.98062   0.00000  -0.00002  -0.00004  -0.00007   0.98055
   D89       -1.03435   0.00000  -0.00002  -0.00004  -0.00006  -1.03440
   D90        1.09365   0.00000  -0.00001  -0.00004  -0.00004   1.09361
   D91       -1.07295   0.00000  -0.00003  -0.00005  -0.00007  -1.07302
   D92       -3.08791   0.00000  -0.00002  -0.00004  -0.00006  -3.08797
   D93       -1.10455   0.00000   0.00000  -0.00003  -0.00003  -1.10459
   D94        3.01203   0.00000  -0.00002  -0.00004  -0.00007   3.01196
   D95        0.99707   0.00000  -0.00002  -0.00004  -0.00006   0.99701
   D96       -3.09872   0.00000   0.00002   0.00000   0.00002  -3.09869
   D97        0.00786   0.00000   0.00000  -0.00001   0.00000   0.00785
   D98       -2.46544   0.00000  -0.00030   0.00002  -0.00028  -2.46572
   D99       -0.39187   0.00000  -0.00030  -0.00003  -0.00033  -0.39220
   D100       1.65354   0.00000  -0.00030  -0.00003  -0.00033   1.65322
   D101      -0.24476   0.00000  -0.00025   0.00004  -0.00022  -0.24498
   D102       1.82881   0.00000  -0.00026  -0.00001  -0.00027   1.82854
   D103      -2.40896   0.00000  -0.00025  -0.00001  -0.00027  -2.40923
   D104       1.71308   0.00000  -0.00029   0.00002  -0.00027   1.71282
   D105      -2.49653   0.00000  -0.00029  -0.00003  -0.00032  -2.49685
   D106      -0.45112   0.00000  -0.00029  -0.00003  -0.00032  -0.45143
   D107      -0.79196   0.00000   0.00019   0.00002   0.00021  -0.79175
   D108       2.38451   0.00000   0.00021   0.00003   0.00024   2.38476
   D109      -3.02994   0.00000   0.00016   0.00001   0.00016  -3.02977
   D110       0.14654   0.00000   0.00018   0.00002   0.00019   0.14673
   D111       1.25846   0.00000   0.00019   0.00002   0.00021   1.25867
   D112      -1.84825   0.00000   0.00021   0.00003   0.00024  -1.84801
   D113      -3.07837   0.00000   0.00001  -0.00005  -0.00004  -3.07841
   D114       0.02563   0.00000  -0.00001  -0.00006  -0.00007   0.02556
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000835     0.001800     YES
 RMS     Displacement     0.000193     0.001200     YES
 Predicted change in Energy=-1.467097D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5432         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5151         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4739         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0866         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5249         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.088          -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0831         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0867         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0863         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.207          -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3075         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0081         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0104         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0248         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0331         -DE/DX =    0.0                 !
 ! R20   R(16,30)                2.0667         -DE/DX =    0.0                 !
 ! R21   R(16,33)                2.2882         -DE/DX =    0.0                 !
 ! R22   R(17,21)                1.0854         -DE/DX =    0.0                 !
 ! R23   R(18,20)                1.0862         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.0873         -DE/DX =    0.0                 !
 ! R25   R(20,21)                1.5255         -DE/DX =    0.0                 !
 ! R26   R(20,27)                1.0846         -DE/DX =    0.0                 !
 ! R27   R(21,23)                1.5239         -DE/DX =    0.0                 !
 ! R28   R(21,26)                1.5379         -DE/DX =    0.0                 !
 ! R29   R(22,23)                1.0866         -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.0858         -DE/DX =    0.0                 !
 ! R31   R(23,32)                1.0847         -DE/DX =    0.0                 !
 ! R32   R(25,29)                1.2973         -DE/DX =    0.0                 !
 ! R33   R(25,31)                0.9612         -DE/DX =    0.0                 !
 ! R34   R(26,28)                1.4726         -DE/DX =    0.0                 !
 ! R35   R(26,29)                1.5092         -DE/DX =    0.0                 !
 ! R36   R(26,38)                1.087          -DE/DX =    0.0                 !
 ! R37   R(28,39)                1.0092         -DE/DX =    0.0                 !
 ! R38   R(28,40)                1.0077         -DE/DX =    0.0                 !
 ! R39   R(29,30)                1.2154         -DE/DX =    0.0                 !
 ! R40   R(36,37)                0.9605         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.8942         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.4143         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.6123         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.6502         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            104.812          -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            106.84           -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.0134         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.8209         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.9146         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6269         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             106.891          -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             107.9698         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2291         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.3106         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.8958         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8376         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3572         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0768         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7105         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.3266         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7506         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.1183         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.0687         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6506         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.9882         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.2138         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.7555         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            108.9622         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.2109         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            113.9867         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.3153         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           109.9988         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.0831         -DE/DX =    0.0                 !
 ! A34   A(13,16,30)            90.5759         -DE/DX =    0.0                 !
 ! A35   A(13,16,33)            95.0896         -DE/DX =    0.0                 !
 ! A36   A(28,16,30)            79.8946         -DE/DX =    0.0                 !
 ! A37   A(28,16,33)            94.8183         -DE/DX =    0.0                 !
 ! A38   A(30,16,33)           158.6793         -DE/DX =    0.0                 !
 ! A39   A(18,20,19)           108.0902         -DE/DX =    0.0                 !
 ! A40   A(18,20,21)           112.1602         -DE/DX =    0.0                 !
 ! A41   A(18,20,27)           107.5352         -DE/DX =    0.0                 !
 ! A42   A(19,20,21)           112.4158         -DE/DX =    0.0                 !
 ! A43   A(19,20,27)           106.8626         -DE/DX =    0.0                 !
 ! A44   A(21,20,27)           109.5254         -DE/DX =    0.0                 !
 ! A45   A(17,21,20)           108.0535         -DE/DX =    0.0                 !
 ! A46   A(17,21,23)           107.9639         -DE/DX =    0.0                 !
 ! A47   A(17,21,26)           105.3607         -DE/DX =    0.0                 !
 ! A48   A(20,21,23)           111.7554         -DE/DX =    0.0                 !
 ! A49   A(20,21,26)           112.8158         -DE/DX =    0.0                 !
 ! A50   A(23,21,26)           110.5421         -DE/DX =    0.0                 !
 ! A51   A(21,23,22)           111.9277         -DE/DX =    0.0                 !
 ! A52   A(21,23,24)           111.389          -DE/DX =    0.0                 !
 ! A53   A(21,23,32)           109.7569         -DE/DX =    0.0                 !
 ! A54   A(22,23,24)           108.185          -DE/DX =    0.0                 !
 ! A55   A(22,23,32)           107.3864         -DE/DX =    0.0                 !
 ! A56   A(24,23,32)           108.0349         -DE/DX =    0.0                 !
 ! A57   A(29,25,31)           110.76           -DE/DX =    0.0                 !
 ! A58   A(21,26,28)           115.0684         -DE/DX =    0.0                 !
 ! A59   A(21,26,29)           113.3642         -DE/DX =    0.0                 !
 ! A60   A(21,26,38)           108.0552         -DE/DX =    0.0                 !
 ! A61   A(28,26,29)           107.3739         -DE/DX =    0.0                 !
 ! A62   A(28,26,38)           107.7378         -DE/DX =    0.0                 !
 ! A63   A(29,26,38)           104.6038         -DE/DX =    0.0                 !
 ! A64   A(16,28,26)           113.7493         -DE/DX =    0.0                 !
 ! A65   A(16,28,39)           105.488          -DE/DX =    0.0                 !
 ! A66   A(16,28,40)           109.7527         -DE/DX =    0.0                 !
 ! A67   A(26,28,39)           111.0423         -DE/DX =    0.0                 !
 ! A68   A(26,28,40)           110.543          -DE/DX =    0.0                 !
 ! A69   A(39,28,40)           105.867          -DE/DX =    0.0                 !
 ! A70   A(25,29,26)           114.9292         -DE/DX =    0.0                 !
 ! A71   A(25,29,30)           122.6926         -DE/DX =    0.0                 !
 ! A72   A(26,29,30)           122.3464         -DE/DX =    0.0                 !
 ! A73   A(16,30,29)           114.8009         -DE/DX =    0.0                 !
 ! A74   A(11,36,37)           109.9856         -DE/DX =    0.0                 !
 ! A75   L(13,16,28,30,-1)     170.4706         -DE/DX =    0.0                 !
 ! A76   L(13,16,28,30,-2)     177.1747         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.6115         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.2075         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          166.8925         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           157.9988         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -74.1822         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           42.5029         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            39.992          -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.811          -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.504          -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -136.2778         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           46.0375         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -9.4612         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         172.8542         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         104.0295         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -73.6552         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -78.6831         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           37.6138         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          158.0399         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         152.4896         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -91.2136         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          29.2125         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          40.366          -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         156.6629         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         -82.911          -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -51.8034         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -170.7718         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.5464         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.7561         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.7877         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.8941         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.9014         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.0671         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -176.7488         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             53.2907         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.3977         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.5226         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.1665         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             60.1452         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -58.9346         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -60.9616         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           177.35           -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           58.2703         -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)         177.336          -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)         -0.3547         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,30)        -123.8383         -DE/DX =    0.0                 !
 ! D46   D(1,13,16,33)          76.7404         -DE/DX =    0.0                 !
 ! D47   D(14,13,16,30)        113.4495         -DE/DX =    0.0                 !
 ! D48   D(14,13,16,33)        -45.9718         -DE/DX =    0.0                 !
 ! D49   D(15,13,16,30)         -1.6756         -DE/DX =    0.0                 !
 ! D50   D(15,13,16,33)       -161.0969         -DE/DX =    0.0                 !
 ! D51   D(1,13,28,26)        -109.6293         -DE/DX =    0.0                 !
 ! D52   D(1,13,28,39)         129.5114         -DE/DX =    0.0                 !
 ! D53   D(1,13,28,40)          12.9887         -DE/DX =    0.0                 !
 ! D54   D(14,13,28,26)        123.932          -DE/DX =    0.0                 !
 ! D55   D(14,13,28,39)          3.0727         -DE/DX =    0.0                 !
 ! D56   D(14,13,28,40)       -113.45           -DE/DX =    0.0                 !
 ! D57   D(15,13,28,26)         10.0101         -DE/DX =    0.0                 !
 ! D58   D(15,13,28,39)       -110.8492         -DE/DX =    0.0                 !
 ! D59   D(15,13,28,40)        132.6281         -DE/DX =    0.0                 !
 ! D60   D(30,16,28,26)         12.1279         -DE/DX =    0.0                 !
 ! D61   D(30,16,28,39)       -109.8086         -DE/DX =    0.0                 !
 ! D62   D(30,16,28,40)        136.554          -DE/DX =    0.0                 !
 ! D63   D(33,16,28,26)        171.287          -DE/DX =    0.0                 !
 ! D64   D(33,16,28,39)         49.3505         -DE/DX =    0.0                 !
 ! D65   D(33,16,28,40)        -64.2869         -DE/DX =    0.0                 !
 ! D66   D(13,16,30,29)        169.5261         -DE/DX =    0.0                 !
 ! D67   D(28,16,30,29)         -7.6485         -DE/DX =    0.0                 !
 ! D68   D(33,16,30,29)        -84.8237         -DE/DX =    0.0                 !
 ! D69   D(18,20,21,17)        -59.4434         -DE/DX =    0.0                 !
 ! D70   D(18,20,21,23)       -178.0859         -DE/DX =    0.0                 !
 ! D71   D(18,20,21,26)         56.6212         -DE/DX =    0.0                 !
 ! D72   D(19,20,21,17)        178.5048         -DE/DX =    0.0                 !
 ! D73   D(19,20,21,23)         59.8624         -DE/DX =    0.0                 !
 ! D74   D(19,20,21,26)        -65.4306         -DE/DX =    0.0                 !
 ! D75   D(27,20,21,17)         59.871          -DE/DX =    0.0                 !
 ! D76   D(27,20,21,23)        -58.7715         -DE/DX =    0.0                 !
 ! D77   D(27,20,21,26)        175.9356         -DE/DX =    0.0                 !
 ! D78   D(17,21,23,22)       -178.9934         -DE/DX =    0.0                 !
 ! D79   D(17,21,23,24)         59.7425         -DE/DX =    0.0                 !
 ! D80   D(17,21,23,32)        -59.8595         -DE/DX =    0.0                 !
 ! D81   D(20,21,23,22)        -60.2978         -DE/DX =    0.0                 !
 ! D82   D(20,21,23,24)        178.4382         -DE/DX =    0.0                 !
 ! D83   D(20,21,23,32)         58.8362         -DE/DX =    0.0                 !
 ! D84   D(26,21,23,22)         66.2431         -DE/DX =    0.0                 !
 ! D85   D(26,21,23,24)        -55.0209         -DE/DX =    0.0                 !
 ! D86   D(26,21,23,32)       -174.6229         -DE/DX =    0.0                 !
 ! D87   D(17,21,26,28)       -179.6777         -DE/DX =    0.0                 !
 ! D88   D(17,21,26,29)         56.1852         -DE/DX =    0.0                 !
 ! D89   D(17,21,26,38)        -59.2636         -DE/DX =    0.0                 !
 ! D90   D(20,21,26,28)         62.6618         -DE/DX =    0.0                 !
 ! D91   D(20,21,26,29)        -61.4754         -DE/DX =    0.0                 !
 ! D92   D(20,21,26,38)       -176.9241         -DE/DX =    0.0                 !
 ! D93   D(23,21,26,28)        -63.2863         -DE/DX =    0.0                 !
 ! D94   D(23,21,26,29)        172.5766         -DE/DX =    0.0                 !
 ! D95   D(23,21,26,38)         57.1278         -DE/DX =    0.0                 !
 ! D96   D(31,25,29,26)       -177.5435         -DE/DX =    0.0                 !
 ! D97   D(31,25,29,30)          0.4501         -DE/DX =    0.0                 !
 ! D98   D(21,26,28,16)       -141.2594         -DE/DX =    0.0                 !
 ! D99   D(21,26,28,39)        -22.4527         -DE/DX =    0.0                 !
 ! D100  D(21,26,28,40)         94.741          -DE/DX =    0.0                 !
 ! D101  D(29,26,28,16)        -14.0236         -DE/DX =    0.0                 !
 ! D102  D(29,26,28,39)        104.7832         -DE/DX =    0.0                 !
 ! D103  D(29,26,28,40)       -138.0232         -DE/DX =    0.0                 !
 ! D104  D(38,26,28,16)         98.1524         -DE/DX =    0.0                 !
 ! D105  D(38,26,28,39)       -143.0408         -DE/DX =    0.0                 !
 ! D106  D(38,26,28,40)        -25.8472         -DE/DX =    0.0                 !
 ! D107  D(21,26,29,25)        -45.376          -DE/DX =    0.0                 !
 ! D108  D(21,26,29,30)        136.6226         -DE/DX =    0.0                 !
 ! D109  D(28,26,29,25)       -173.6025         -DE/DX =    0.0                 !
 ! D110  D(28,26,29,30)          8.3961         -DE/DX =    0.0                 !
 ! D111  D(38,26,29,25)         72.1044         -DE/DX =    0.0                 !
 ! D112  D(38,26,29,30)       -105.897          -DE/DX =    0.0                 !
 ! D113  D(25,29,30,16)       -176.3778         -DE/DX =    0.0                 !
 ! D114  D(26,29,30,16)          1.4686         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   24       0.453 Angstoms.
 Leave Link  103 at Wed Aug  4 14:15:40 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.829843    0.173883   -0.048294
      2          6           0       -3.992281   -0.368028    0.809987
      3          6           0       -5.358268   -0.153949    0.166982
      4          1           0       -5.496951    0.882725   -0.125935
      5          1           0       -6.135031   -0.403988    0.882682
      6          1           0       -5.494715   -0.776973   -0.708473
      7          6           0       -3.790188   -1.820595    1.230525
      8          1           0       -2.834258   -1.986556    1.719941
      9          1           0       -3.854327   -2.491167    0.378362
     10          1           0       -4.562919   -2.109156    1.935024
     11          6           0       -2.421250   -0.685566   -1.227268
     12          8           0       -1.269231   -0.910519   -1.508582
     13          7           0       -1.619961    0.442559    0.749468
     14          1           0       -1.734892    1.319268    1.233754
     15          1           0       -1.508679   -0.263623    1.463429
     16         29           0        0.090855    0.468585   -0.333160
     17          1           0        4.495747   -1.801561   -0.340842
     18          1           0        4.109888   -0.007848    1.336993
     19          1           0        4.205323    1.211221    0.072008
     20          6           0        4.520658    0.209960    0.355382
     21          6           0        4.125612   -0.839033   -0.679396
     22          1           0        4.429313    0.412514   -2.434639
     23          6           0        4.744839   -0.550015   -2.041472
     24          1           0        4.482118   -1.314723   -2.766224
     25          8           0        2.551451   -2.446938    1.077742
     26          6           0        2.602317   -1.009374   -0.804324
     27          1           0        5.600663    0.235632    0.451448
     28          7           0        1.876357    0.186600   -1.263839
     29          6           0        1.945110   -1.472451    0.472923
     30          8           0        0.905864   -0.991952    0.880791
     31          1           0        2.063473   -2.718607    1.860044
     32          1           0        5.825893   -0.526305   -1.955210
     33         17           0       -0.264316    2.546037   -1.224120
     34          1           0       -3.964855    0.247899    1.706472
     35          1           0       -3.134389    1.120326   -0.486778
     36          8           0       -3.423121   -1.124702   -1.943531
     37          1           0       -3.095075   -1.625358   -2.694702
     38          1           0        2.409881   -1.807593   -1.516578
     39          1           0        2.408966    1.024872   -1.084739
     40          1           0        1.739113    0.155309   -2.261631
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543235   0.000000
     3  C    2.558661   1.524862   0.000000
     4  H    2.760788   2.168955   1.086152   0.000000
     5  H    3.482085   2.144284   1.085406   1.755017   0.000000
     6  H    2.905427   2.174917   1.083143   1.758964   1.755248
     7  C    2.556478   1.525662   2.523432   3.472890   2.761531
     8  H    2.791804   2.188302   3.484358   4.327813   3.755079
     9  H    2.886884   2.170956   2.787312   3.786249   3.132453
    10  H    3.485594   2.150084   2.753432   3.751176   2.546871
    11  C    1.515117   2.592176   3.294332   3.623866   4.280577
    12  O    2.396639   3.617328   4.483318   4.795942   5.445248
    13  N    1.473915   2.507711   3.830150   3.998891   4.595676
    14  H    2.038252   2.849974   4.054284   4.023980   4.738574
    15  H    2.054797   2.570247   4.063513   4.443704   4.664772
    16  Cu   2.949318   4.321887   5.507325   5.606963   6.403227
    17  H    7.592906   8.684816  10.003705  10.349183  10.791832
    18  H    7.078977   8.127276   9.541292   9.758312  10.262636
    19  H    7.112250   8.380892   9.661003   9.709851  10.497095
    20  C    7.361666   8.544640   9.887421  10.051705  10.686378
    21  C    7.057099   8.266819   9.546186   9.791041  10.387981
    22  H    7.645060   9.058703  10.143276  10.202055  11.103002
    23  C    7.865913   9.192453  10.349246  10.517428  11.266923
    24  H    7.941528   9.246673  10.333648  10.553754  11.263561
    25  O    6.090565   6.871243   8.285586   8.792740   8.925618
    26  C    5.610708   6.819534   8.065116   8.344962   8.919290
    27  H    8.445531   9.618604  10.969543  11.131449  11.761020
    28  N    4.860661   6.248942   7.382616   7.493002   8.314967
    29  C    5.077624   6.048634   7.427744   7.828778   8.160771
    30  O    4.022173   4.938230   6.360119   6.747144   7.065402
    31  H    5.996064   6.580273   8.032818   8.606608   8.574856
    32  H    8.890914  10.201368  11.389811  11.555882  12.293587
    33  Cl   3.686681   5.150446   5.930720   5.599383   6.899751
    34  H    2.091156   1.088028   2.114973   2.471445   2.411068
    35  H    1.086632   2.152388   2.645149   2.401741   3.633566
    36  O    2.372809   2.911762   3.023478   3.410892   3.982632
    37  H    3.211089   3.829974   3.933996   4.319497   4.850851
    38  H    5.791097   6.962250   8.118685   8.466976   8.985659
    39  H    5.407728   6.819540   7.955271   7.965113   8.883257
    40  H    5.076865   6.523618   7.507770   7.579640   8.497155
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784649   0.000000
     8  H    3.799778   1.086679   0.000000
     9  H    2.609702   1.086261   1.759263   0.000000
    10  H    3.103390   1.084758   1.746299   1.752493   0.000000
    11  C    3.118283   3.033649   3.247952   2.809262   4.075959
    12  O    4.302642   3.832254   3.745735   3.569557   4.913607
    13  N    4.315851   3.172249   2.883910   3.706327   4.071583
    14  H    4.722577   3.752731   3.517592   4.443323   4.499289
    15  H    4.568279   2.771947   2.188940   3.411948   3.599552
    16  Cu   5.735056   4.769481   4.335808   4.983058   5.783340
    17  H   10.049590   8.433639   7.616431   8.409313   9.345245
    18  H    9.850071   8.106084   7.230706   8.397296   8.943753
    19  H    9.932412   8.629152   7.905515   8.874655   9.559174
    20  C   10.119956   8.599953   7.796249   8.799829   9.507099
    21  C    9.620571   8.201899   7.450733   8.217532   9.161822
    22  H   10.143021   9.272562   8.704915   9.217540  10.310820
    23  C   10.328449   9.228598   8.582225   9.141626  10.240986
    24  H   10.201015   9.201139   8.608507   8.987144  10.224752
    25  O    8.409526   6.374326   5.443366   6.443996   7.173792
    26  C    8.100934   6.757426   6.073150   6.729243   7.749461
    27  H   11.201706   9.644849   8.814482   9.840611  10.535532
    28  N    7.454502   6.508487   5.984600   6.535136   7.547681
    29  C    7.565076   5.795585   4.966056   5.888989   6.700565
    30  O    6.598438   4.781408   3.960041   5.015925   5.680417
    31  H    8.215438   5.955507   4.954119   6.104708   6.654782
    32  H   11.391811  10.212399   9.520362  10.149527  11.205657
    33  Cl   6.218148   6.125727   5.984689   6.389802   7.080184
    34  H    3.036905   2.129718   2.504240   3.046075   2.442462
    35  H    3.036450   3.468171   3.822616   3.782811   4.281982
    36  O    2.436757   3.270112   3.809275   2.728434   4.160706
    37  H    3.228488   3.991078   4.437067   3.281740   4.880880
    38  H    8.012356   6.781415   6.165069   6.580150   7.786169
    39  H    8.115195   7.203238   6.665308   7.330214   8.218776
    40  H    7.457192   6.831728   6.430880   6.727553   7.902867
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207017   0.000000
    13  N    2.412927   2.655677   0.000000
    14  H    3.247626   3.564996   1.008147   0.000000
    15  H    2.872398   3.051009   1.010355   1.615384   0.000000
    16  Cu   2.905541   2.265696   2.024760   2.551908   2.514432
    17  H    7.062297   5.949163   6.605053   7.144213   6.455522
    18  H    7.049150   6.151994   5.777476   5.994444   5.625807
    19  H    7.014085   6.080360   5.914704   6.053717   6.063088
    20  C    7.176130   6.184872   6.157646   6.413580   6.148573
    21  C    6.571539   5.458662   6.057701   6.531762   6.055413
    22  H    7.042283   5.922955   6.836165   7.230265   7.135253
    23  C    7.213469   6.048386   7.020344   7.497215   7.174457
    24  H    7.100755   5.901106   7.258340   7.847863   7.408402
    25  O    5.757018   4.862846   5.085040   5.708011   4.626043
    26  C    5.051729   3.936323   4.727580   5.328013   4.753854
    27  H    8.247290   7.235387   7.229734   7.456316   7.198341
    28  N    4.385366   3.340402   4.042667   4.534537   4.370258
    29  C    4.751309   3.817606   4.056288   4.681344   3.790913
    30  O    3.950629   3.232147   2.907724   3.527026   2.588425
    31  H    5.811840   5.071857   4.979361   5.578911   4.352530
    32  H    8.280739   7.119542   7.980897   8.410773   8.096421
    33  Cl   3.885311   3.610893   3.187074   3.115879   4.082346
    34  H    3.443966   4.352573   2.540133   2.518735   2.520620
    35  H    2.078013   2.940617   2.069097   2.226746   2.891635
    36  O    1.307523   2.207782   3.599991   4.349511   4.001740
    37  H    1.868317   2.291633   4.279550   5.094476   4.654141
    38  H    4.968146   3.786907   5.141767   5.875434   5.159398
    39  H    5.126100   4.177860   4.464936   4.757482   4.847815
    40  H    4.368707   3.279207   4.520244   5.063716   4.959810
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.955470   0.000000
    18  H    4.378245   2.486246   0.000000
    19  H    4.200537   3.054774   1.759382   0.000000
    20  C    4.490448   2.128747   1.086155   1.087319   0.000000
    21  C    4.255468   1.085393   2.181041   2.185064   1.525520
    22  H    4.820951   3.048037   3.808404   2.640337   2.798854
    23  C    5.061169   2.126160   3.480105   2.803538   2.524426
    24  H    5.327586   2.473798   4.322368   3.809536   3.474272
    25  O    4.067610   2.491822   2.906045   4.138711   3.385068
    26  C    2.951914   2.104151   2.803759   2.875522   2.551808
    27  H    5.570266   2.449228   1.750966   1.744341   1.084574
    28  N    2.033149   3.415540   3.433774   2.873747   3.100766
    29  C    2.802793   2.697457   2.752807   3.531486   3.078599
    30  O    2.066660   3.877514   3.382655   4.049016   3.845437
    31  H    4.342758   3.405999   3.436512   4.819558   4.108317
    32  H    6.042475   2.449847   3.748609   3.123276   2.754007
    33  Cl   2.288180   6.506918   5.675852   4.841420   5.554103
    34  H    4.545062   8.942793   8.087237   8.387566   8.592486
    35  H    3.294020   8.171762   7.555030   7.361513   7.754853
    36  O    4.180896   8.107726   8.291890   8.228736   8.376750
    37  H    4.484599   7.949357   8.413227   8.306423   8.406592
    38  H    3.458228   2.394416   3.777827   3.854926   3.468448
    39  H    2.499592   3.591206   3.134395   2.144688   2.682773
    40  H    2.556148   3.888162   4.312457   3.555701   3.819520
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.177035   0.000000
    23  C    1.523884   1.086554   0.000000
    24  H    2.169845   1.759570   1.085848   0.000000
    25  O    2.854974   4.903025   4.258963   4.448085   0.000000
    26  C    1.537872   2.831538   2.516336   2.734217   2.368829
    27  H    2.146972   3.119750   2.750331   3.742747   4.109273
    28  N    2.540206   2.817694   3.061945   3.361714   3.588074
    29  C    2.546301   4.263599   3.874474   4.117446   1.297336
    30  O    3.581110   5.037787   4.844859   5.118055   2.205387
    31  H    3.772794   5.817682   5.207143   5.405838   0.961209
    32  H    2.148594   1.749762   1.084749   1.756439   4.858971
    33  Cl   5.570179   5.295982   5.945186   6.309690   6.177128
    34  H    8.504672   9.361514   9.515383   9.684944   7.079526
    35  H    7.522221   7.842497   8.203008   8.314837   6.892160
    36  O    7.659179   8.016542   8.188738   7.950204   6.824361
    37  H    7.537777   7.799806   7.940234   7.583895   6.840291
    38  H    2.140728   3.138442   2.703525   2.469556   2.675687
    39  H    2.566188   2.505797   2.975216   3.549515   4.092688
    40  H    3.031099   2.708000   3.095213   3.152727   4.310800
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480960   0.000000
    28  N    1.472592   4.100619   0.000000
    29  C    1.509212   4.034982   2.402815   0.000000
    30  O    2.391206   4.871595   2.632542   1.215429   0.000000
    31  H    3.211026   4.819065   4.270115   1.868426   2.297897
    32  H    3.456781   2.534418   4.072476   4.674559   5.697931
    33  Cl   4.586367   6.522536   3.186063   4.889761   4.279876
    34  H    7.142309   9.647506   6.553339   6.277653   5.093415
    35  H    6.127500   8.829728   5.155894   5.783150   4.759790
    36  O    6.133270   9.434783   5.501451   5.897295   5.170544
    37  H    6.034338   9.432783   5.481395   5.954888   5.403042
    38  H    1.086964   4.269542   2.079743   2.070373   2.945287
    39  H    2.062565   3.629008   1.009183   2.979614   3.192209
    40  H    2.055566   4.720044   1.007672   3.189016   3.447510
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.789487   0.000000
    33  Cl   6.530478   6.860351   0.000000
    34  H    6.720451  10.481700   5.250124   0.000000
    35  H    6.874790   9.227911   3.288412   2.502228   0.000000
    36  O    6.863703   9.268359   4.895910   3.937008   2.691774
    37  H    6.967892   9.018782   5.251318   4.861681   3.523529
    38  H    3.514472   3.674675   5.117710   7.433058   6.353906
    39  H    4.775431   3.852176   3.078929   7.001438   5.576330
    40  H    5.035157   4.154547   3.287208   6.949076   5.275640
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960484   0.000000
    38  H    5.888339   5.632559   0.000000
    39  H    6.274666   6.317449   2.865196   0.000000
    40  H    5.328065   5.169883   2.204092   1.609322   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.03D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.776315    0.220478   -0.250232
      2          6           0        3.985133   -0.653483   -0.645866
      3          6           0        5.307612   -0.122582   -0.103280
      4          1           0        5.443576    0.925290   -0.354684
      5          1           0        6.126944   -0.679817   -0.546329
      6          1           0        5.373576   -0.226547    0.972841
      7          6           0        3.787557   -2.126903   -0.302879
      8          1           0        2.864486   -2.532010   -0.708711
      9          1           0        3.782172   -2.285080    0.771790
     10          1           0        4.601452   -2.712098   -0.717393
     11          6           0        2.273916    0.051422    1.169133
     12          8           0        1.101774   -0.026324    1.446495
     13          7           0        1.628269    0.034867   -1.155750
     14          1           0        1.790734    0.557893   -2.002160
     15          1           0        1.553897   -0.934443   -1.430928
     16         29           0       -0.151588    0.561804   -0.346985
     17          1           0       -4.584608   -1.489234    0.488637
     18          1           0       -4.055103   -0.757049   -1.827600
     19          1           0       -4.215759    0.926876   -1.343851
     20          6           0       -4.527990   -0.088897   -1.113678
     21          6           0       -4.222125   -0.478666    0.329145
     22          1           0       -4.623357    1.472663    1.207102
     23          6           0       -4.927648    0.436047    1.323006
     24          1           0       -4.727863    0.136746    2.347492
     25          8           0       -2.559470   -2.716009   -0.287906
     26          6           0       -2.713972   -0.535460    0.624609
     27          1           0       -5.598361   -0.134901   -1.282466
     28          7           0       -2.000819    0.744560    0.478022
     29          6           0       -1.979286   -1.558467   -0.206903
     30          8           0       -0.906696   -1.323816   -0.728208
     31          1           0       -2.024045   -3.330575   -0.797368
     32          1           0       -5.999765    0.393184    1.163607
     33         17           0        0.177253    2.813955   -0.582454
     34          1           0        4.029232   -0.564028   -1.729313
     35          1           0        3.066296    1.265399   -0.319670
     36          8           0        3.217123    0.044657    2.074633
     37          1           0        2.830271   -0.023607    2.951112
     38          1           0       -2.584015   -0.871395    1.650158
     39          1           0       -2.505725    1.373233   -0.128848
     40          1           0       -1.932364    1.214971    1.366521
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5921733      0.1824025      0.1628651
 Leave Link  202 at Wed Aug  4 14:15:40 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37889-102.75027 -39.75293 -34.83692 -34.82361
 Alpha  occ. eigenvalues --  -34.79763 -19.77506 -19.76195 -19.73551 -19.71519
 Alpha  occ. eigenvalues --  -14.86022 -14.85566 -10.78203 -10.76800 -10.66821
 Alpha  occ. eigenvalues --  -10.66247 -10.61199 -10.60904 -10.58078 -10.57765
 Alpha  occ. eigenvalues --  -10.57753 -10.57145  -9.82683  -7.47758  -7.47427
 Alpha  occ. eigenvalues --   -7.47414  -4.78120  -3.24159  -3.21566  -3.16359
 Alpha  occ. eigenvalues --   -1.32338  -1.30756  -1.22612  -1.20897  -1.08928
 Alpha  occ. eigenvalues --   -1.08445  -0.94254  -0.93688  -0.87023  -0.86511
 Alpha  occ. eigenvalues --   -0.85326  -0.80630  -0.80119  -0.75778  -0.74918
 Alpha  occ. eigenvalues --   -0.69725  -0.69524  -0.67328  -0.65712  -0.65122
 Alpha  occ. eigenvalues --   -0.63868  -0.63556  -0.61303  -0.59131  -0.58478
 Alpha  occ. eigenvalues --   -0.58339  -0.57734  -0.57039  -0.55496  -0.54757
 Alpha  occ. eigenvalues --   -0.54274  -0.54158  -0.53637  -0.53040  -0.52398
 Alpha  occ. eigenvalues --   -0.51622  -0.50895  -0.50119  -0.48387  -0.47840
 Alpha  occ. eigenvalues --   -0.46360  -0.46095  -0.45385  -0.45171  -0.44891
 Alpha  occ. eigenvalues --   -0.43781  -0.42815  -0.41948  -0.41524  -0.41197
 Alpha  occ. eigenvalues --   -0.41028  -0.40758  -0.40100  -0.39097  -0.34736
 Alpha  occ. eigenvalues --   -0.34602  -0.34421
 Alpha virt. eigenvalues --   -0.00501   0.00363   0.01014   0.01471   0.01819
 Alpha virt. eigenvalues --    0.02312   0.02641   0.03232   0.03515   0.04205
 Alpha virt. eigenvalues --    0.04558   0.04873   0.05126   0.05317   0.05476
 Alpha virt. eigenvalues --    0.05945   0.06536   0.06860   0.06885   0.07552
 Alpha virt. eigenvalues --    0.08185   0.08346   0.08660   0.09353   0.09454
 Alpha virt. eigenvalues --    0.09832   0.10685   0.10794   0.10929   0.11109
 Alpha virt. eigenvalues --    0.11298   0.11905   0.12566   0.12726   0.13075
 Alpha virt. eigenvalues --    0.13200   0.13533   0.13927   0.14239   0.14460
 Alpha virt. eigenvalues --    0.14733   0.15022   0.15149   0.15307   0.15549
 Alpha virt. eigenvalues --    0.15804   0.16073   0.16180   0.16467   0.16690
 Alpha virt. eigenvalues --    0.16909   0.17303   0.17607   0.17769   0.18026
 Alpha virt. eigenvalues --    0.18114   0.18717   0.18832   0.19269   0.19458
 Alpha virt. eigenvalues --    0.19726   0.19913   0.20043   0.20466   0.20994
 Alpha virt. eigenvalues --    0.21192   0.21480   0.21874   0.22004   0.22617
 Alpha virt. eigenvalues --    0.23048   0.23472   0.23585   0.23756   0.24234
 Alpha virt. eigenvalues --    0.24414   0.24600   0.25189   0.25701   0.26033
 Alpha virt. eigenvalues --    0.26306   0.26903   0.27313   0.27508   0.27935
 Alpha virt. eigenvalues --    0.28234   0.28460   0.28879   0.29223   0.29952
 Alpha virt. eigenvalues --    0.30165   0.30539   0.30671   0.30912   0.31080
 Alpha virt. eigenvalues --    0.31680   0.32122   0.32600   0.32738   0.33529
 Alpha virt. eigenvalues --    0.34019   0.34210   0.34600   0.34803   0.34880
 Alpha virt. eigenvalues --    0.35006   0.35670   0.36260   0.36909   0.37199
 Alpha virt. eigenvalues --    0.37419   0.37605   0.38211   0.38513   0.38913
 Alpha virt. eigenvalues --    0.39318   0.40120   0.40960   0.41267   0.41689
 Alpha virt. eigenvalues --    0.42108   0.42621   0.43457   0.44125   0.44754
 Alpha virt. eigenvalues --    0.45689   0.45997   0.46275   0.46713   0.47383
 Alpha virt. eigenvalues --    0.48113   0.49699   0.49963   0.50567   0.51065
 Alpha virt. eigenvalues --    0.51356   0.51932   0.52284   0.53612   0.53813
 Alpha virt. eigenvalues --    0.54217   0.55436   0.55764   0.56653   0.57347
 Alpha virt. eigenvalues --    0.57487   0.59074   0.59743   0.59807   0.60713
 Alpha virt. eigenvalues --    0.61292   0.61688   0.62225   0.62831   0.63443
 Alpha virt. eigenvalues --    0.64427   0.64607   0.65434   0.66227   0.67625
 Alpha virt. eigenvalues --    0.68461   0.69837   0.70419   0.71112   0.71471
 Alpha virt. eigenvalues --    0.72509   0.73368   0.73781   0.74222   0.74517
 Alpha virt. eigenvalues --    0.74970   0.75270   0.75665   0.76000   0.76446
 Alpha virt. eigenvalues --    0.77322   0.77617   0.78256   0.78641   0.79249
 Alpha virt. eigenvalues --    0.79815   0.80891   0.81524   0.82098   0.82535
 Alpha virt. eigenvalues --    0.82993   0.83302   0.83737   0.84627   0.85090
 Alpha virt. eigenvalues --    0.85698   0.86334   0.87063   0.88071   0.88809
 Alpha virt. eigenvalues --    0.89520   0.90919   0.93281   0.94791   0.96432
 Alpha virt. eigenvalues --    0.97431   0.97801   0.98443   0.99950   1.01903
 Alpha virt. eigenvalues --    1.02914   1.05080   1.06324   1.07110   1.07521
 Alpha virt. eigenvalues --    1.09102   1.09520   1.11257   1.11387   1.12844
 Alpha virt. eigenvalues --    1.13331   1.15527   1.16056   1.16568   1.18177
 Alpha virt. eigenvalues --    1.19104   1.19857   1.21467   1.22888   1.24489
 Alpha virt. eigenvalues --    1.24903   1.24976   1.27996   1.28780   1.29807
 Alpha virt. eigenvalues --    1.31504   1.32109   1.32750   1.33854   1.34650
 Alpha virt. eigenvalues --    1.35307   1.36798   1.37329   1.39324   1.40516
 Alpha virt. eigenvalues --    1.41862   1.43897   1.46798   1.48367   1.48907
 Alpha virt. eigenvalues --    1.52317   1.53406   1.54291   1.54480   1.55427
 Alpha virt. eigenvalues --    1.55618   1.56303   1.57598   1.58554   1.58930
 Alpha virt. eigenvalues --    1.59902   1.60250   1.62155   1.63035   1.63171
 Alpha virt. eigenvalues --    1.63649   1.64884   1.65928   1.66351   1.66865
 Alpha virt. eigenvalues --    1.67509   1.67984   1.68943   1.69425   1.70879
 Alpha virt. eigenvalues --    1.71749   1.72036   1.73348   1.73999   1.74063
 Alpha virt. eigenvalues --    1.74878   1.76513   1.76911   1.77582   1.78109
 Alpha virt. eigenvalues --    1.78785   1.79677   1.80606   1.82809   1.83306
 Alpha virt. eigenvalues --    1.83847   1.84644   1.85742   1.86530   1.88234
 Alpha virt. eigenvalues --    1.89145   1.89414   1.90406   1.90452   1.91416
 Alpha virt. eigenvalues --    1.92094   1.93317   1.94525   1.95499   1.97554
 Alpha virt. eigenvalues --    1.98732   1.99371   2.00181   2.01907   2.02738
 Alpha virt. eigenvalues --    2.04048   2.05267   2.06651   2.07422   2.07816
 Alpha virt. eigenvalues --    2.10366   2.11472   2.12322   2.13907   2.14840
 Alpha virt. eigenvalues --    2.15752   2.16914   2.18824   2.19170   2.19553
 Alpha virt. eigenvalues --    2.20863   2.23077   2.23842   2.25584   2.26234
 Alpha virt. eigenvalues --    2.26847   2.28053   2.28408   2.29472   2.30321
 Alpha virt. eigenvalues --    2.32256   2.34663   2.35519   2.38829   2.39410
 Alpha virt. eigenvalues --    2.40598   2.43878   2.45602   2.47282   2.48208
 Alpha virt. eigenvalues --    2.49059   2.49753   2.51296   2.53064   2.57128
 Alpha virt. eigenvalues --    2.59386   2.59494   2.60395   2.61270   2.63090
 Alpha virt. eigenvalues --    2.63344   2.63853   2.63879   2.64540   2.64690
 Alpha virt. eigenvalues --    2.65440   2.66498   2.67388   2.68406   2.68915
 Alpha virt. eigenvalues --    2.71185   2.72267   2.73474   2.73956   2.74339
 Alpha virt. eigenvalues --    2.76490   2.76584   2.77079   2.78483   2.78955
 Alpha virt. eigenvalues --    2.80291   2.81192   2.83069   2.83386   2.85076
 Alpha virt. eigenvalues --    2.86030   2.87250   2.87650   2.89110   2.89393
 Alpha virt. eigenvalues --    2.91551   2.93196   2.95331   2.96698   2.97066
 Alpha virt. eigenvalues --    2.98011   2.98839   3.00342   3.02281   3.04253
 Alpha virt. eigenvalues --    3.06523   3.08008   3.08397   3.09499   3.10118
 Alpha virt. eigenvalues --    3.12787   3.12982   3.13706   3.15322   3.16975
 Alpha virt. eigenvalues --    3.18276   3.19050   3.20769   3.23590   3.25503
 Alpha virt. eigenvalues --    3.27495   3.30325   3.31026   3.33361   3.34396
 Alpha virt. eigenvalues --    3.35467   3.35899   3.40832   3.41312   3.42657
 Alpha virt. eigenvalues --    3.44421   3.48217   3.50233   3.60367   3.62468
 Alpha virt. eigenvalues --    3.70094   3.73243   3.74772   3.76247   3.82682
 Alpha virt. eigenvalues --    3.85256   3.93648   3.94692   3.95111   3.95562
 Alpha virt. eigenvalues --    3.98097   3.98676   3.99072   3.99507   4.00038
 Alpha virt. eigenvalues --    4.01244   4.02129   4.02693   4.04030   4.05974
 Alpha virt. eigenvalues --    4.07910   4.09298   4.10696   4.11639   4.16239
 Alpha virt. eigenvalues --    4.22680   4.24497   4.25216   4.26045   4.30761
 Alpha virt. eigenvalues --    4.40048   4.43255   4.46726   4.47559   4.50185
 Alpha virt. eigenvalues --    4.54004   4.88260   4.89515   4.98671   5.00184
 Alpha virt. eigenvalues --    5.18271   5.19706   5.25880   5.29386   5.46132
 Alpha virt. eigenvalues --    5.48289   5.60554   5.62430   5.84920   5.86421
 Alpha virt. eigenvalues --    6.11641   6.13805   7.61981   7.65070   7.67965
 Alpha virt. eigenvalues --    7.73870   7.79720  10.07578  10.14171  10.19059
 Alpha virt. eigenvalues --   10.30292  24.20914  24.22092  24.24323  24.26770
 Alpha virt. eigenvalues --   24.27403  24.28904  24.41375  24.42336  24.42670
 Alpha virt. eigenvalues --   24.43245  26.30447  26.53745  26.83058  32.99554
 Alpha virt. eigenvalues --   36.09941  36.12545  43.73064  43.76763  43.85035
 Alpha virt. eigenvalues --   50.48904  50.50633  50.61023  50.62878 185.52646
 Alpha virt. eigenvalues --  217.12433 982.31780
  Beta  occ. eigenvalues -- -325.37886-102.74952 -39.72364 -34.79743 -34.79377
  Beta  occ. eigenvalues --  -34.78921 -19.77501 -19.76196 -19.73388 -19.71511
  Beta  occ. eigenvalues --  -14.85815 -14.85345 -10.78206 -10.76798 -10.66824
  Beta  occ. eigenvalues --  -10.66254 -10.61196 -10.60898 -10.58079 -10.57765
  Beta  occ. eigenvalues --  -10.57752 -10.57143  -9.82608  -7.47505  -7.47382
  Beta  occ. eigenvalues --   -7.47371  -4.71630  -3.14154  -3.13299  -3.12653
  Beta  occ. eigenvalues --   -1.32237  -1.30751  -1.22392  -1.20885  -1.08592
  Beta  occ. eigenvalues --   -1.08106  -0.94174  -0.93611  -0.86714  -0.86204
  Beta  occ. eigenvalues --   -0.85291  -0.80626  -0.80115  -0.75639  -0.74857
  Beta  occ. eigenvalues --   -0.69657  -0.69441  -0.66472  -0.65542  -0.64733
  Beta  occ. eigenvalues --   -0.63680  -0.61835  -0.58981  -0.58655  -0.58101
  Beta  occ. eigenvalues --   -0.57260  -0.56759  -0.54662  -0.54251  -0.53247
  Beta  occ. eigenvalues --   -0.52789  -0.52349  -0.51571  -0.51444  -0.50790
  Beta  occ. eigenvalues --   -0.50570  -0.49925  -0.48016  -0.47751  -0.46352
  Beta  occ. eigenvalues --   -0.46149  -0.45387  -0.45117  -0.44895  -0.43650
  Beta  occ. eigenvalues --   -0.43581  -0.41901  -0.41512  -0.41226  -0.41136
  Beta  occ. eigenvalues --   -0.40524  -0.39920  -0.39130  -0.37502  -0.34362
  Beta  occ. eigenvalues --   -0.34183
  Beta virt. eigenvalues --   -0.03895  -0.00436   0.00389   0.01018   0.01478
  Beta virt. eigenvalues --    0.01826   0.02325   0.02664   0.03243   0.03520
  Beta virt. eigenvalues --    0.04219   0.04567   0.04886   0.05174   0.05325
  Beta virt. eigenvalues --    0.05490   0.05951   0.06545   0.06887   0.06913
  Beta virt. eigenvalues --    0.07563   0.08211   0.08352   0.08680   0.09358
  Beta virt. eigenvalues --    0.09484   0.09863   0.10731   0.10802   0.10938
  Beta virt. eigenvalues --    0.11139   0.11321   0.11925   0.12580   0.12744
  Beta virt. eigenvalues --    0.13095   0.13239   0.13545   0.13940   0.14253
  Beta virt. eigenvalues --    0.14496   0.14756   0.15030   0.15161   0.15380
  Beta virt. eigenvalues --    0.15624   0.15839   0.16079   0.16193   0.16472
  Beta virt. eigenvalues --    0.16705   0.16927   0.17330   0.17620   0.17790
  Beta virt. eigenvalues --    0.18034   0.18125   0.18751   0.18862   0.19321
  Beta virt. eigenvalues --    0.19467   0.19836   0.19982   0.20069   0.20484
  Beta virt. eigenvalues --    0.21005   0.21208   0.21507   0.21897   0.22023
  Beta virt. eigenvalues --    0.22672   0.23109   0.23522   0.23612   0.23793
  Beta virt. eigenvalues --    0.24250   0.24467   0.24636   0.25220   0.25717
  Beta virt. eigenvalues --    0.26093   0.26362   0.26917   0.27348   0.27540
  Beta virt. eigenvalues --    0.27963   0.28286   0.28514   0.28896   0.29264
  Beta virt. eigenvalues --    0.29969   0.30192   0.30577   0.30703   0.30958
  Beta virt. eigenvalues --    0.31122   0.31753   0.32159   0.32633   0.32790
  Beta virt. eigenvalues --    0.33553   0.34049   0.34262   0.34634   0.34817
  Beta virt. eigenvalues --    0.34908   0.35040   0.35746   0.36302   0.36972
  Beta virt. eigenvalues --    0.37266   0.37468   0.37661   0.38244   0.38543
  Beta virt. eigenvalues --    0.38975   0.39447   0.40140   0.40987   0.41286
  Beta virt. eigenvalues --    0.41725   0.42144   0.42653   0.43498   0.44204
  Beta virt. eigenvalues --    0.44797   0.45719   0.46037   0.46311   0.46729
  Beta virt. eigenvalues --    0.47413   0.48136   0.49723   0.49994   0.50707
  Beta virt. eigenvalues --    0.51157   0.51414   0.52026   0.52353   0.53724
  Beta virt. eigenvalues --    0.53846   0.54303   0.55484   0.55831   0.56829
  Beta virt. eigenvalues --    0.57421   0.57571   0.59165   0.59834   0.59879
  Beta virt. eigenvalues --    0.60739   0.61334   0.61723   0.62244   0.62868
  Beta virt. eigenvalues --    0.63503   0.64491   0.64630   0.65469   0.66255
  Beta virt. eigenvalues --    0.67701   0.68535   0.69878   0.70440   0.71150
  Beta virt. eigenvalues --    0.71486   0.72601   0.73387   0.73823   0.74234
  Beta virt. eigenvalues --    0.74581   0.75002   0.75282   0.75714   0.76017
  Beta virt. eigenvalues --    0.76473   0.77359   0.77630   0.78286   0.78702
  Beta virt. eigenvalues --    0.79270   0.79864   0.81070   0.81547   0.82161
  Beta virt. eigenvalues --    0.82551   0.83052   0.83368   0.83745   0.84700
  Beta virt. eigenvalues --    0.85224   0.85725   0.86338   0.87202   0.88117
  Beta virt. eigenvalues --    0.88958   0.89545   0.91052   0.93423   0.94982
  Beta virt. eigenvalues --    0.96605   0.97594   0.97877   0.98539   1.00095
  Beta virt. eigenvalues --    1.01973   1.02989   1.05185   1.06385   1.07133
  Beta virt. eigenvalues --    1.07634   1.09319   1.09821   1.11366   1.11488
  Beta virt. eigenvalues --    1.12889   1.13613   1.15561   1.16204   1.16755
  Beta virt. eigenvalues --    1.18241   1.19167   1.19899   1.21480   1.22985
  Beta virt. eigenvalues --    1.24535   1.24949   1.25124   1.28056   1.28910
  Beta virt. eigenvalues --    1.29959   1.31555   1.32178   1.32888   1.33909
  Beta virt. eigenvalues --    1.34714   1.35372   1.36864   1.37355   1.39463
  Beta virt. eigenvalues --    1.40690   1.41924   1.44101   1.46884   1.48411
  Beta virt. eigenvalues --    1.48965   1.52500   1.53446   1.54325   1.54544
  Beta virt. eigenvalues --    1.55459   1.55644   1.56356   1.57615   1.58640
  Beta virt. eigenvalues --    1.58959   1.59920   1.60322   1.62437   1.63093
  Beta virt. eigenvalues --    1.63191   1.63953   1.64927   1.66184   1.66517
  Beta virt. eigenvalues --    1.66896   1.67533   1.68030   1.69024   1.69483
  Beta virt. eigenvalues --    1.71045   1.71773   1.72087   1.73368   1.74034
  Beta virt. eigenvalues --    1.74224   1.75023   1.76539   1.76970   1.77673
  Beta virt. eigenvalues --    1.78207   1.78824   1.79758   1.80674   1.82853
  Beta virt. eigenvalues --    1.83354   1.83940   1.84705   1.85980   1.86656
  Beta virt. eigenvalues --    1.88312   1.89286   1.89486   1.90434   1.90705
  Beta virt. eigenvalues --    1.91451   1.92185   1.93389   1.94791   1.95943
  Beta virt. eigenvalues --    1.97883   1.98900   1.99492   2.00290   2.02198
  Beta virt. eigenvalues --    2.02941   2.04180   2.05366   2.06789   2.07488
  Beta virt. eigenvalues --    2.07924   2.10474   2.11660   2.12548   2.14169
  Beta virt. eigenvalues --    2.14931   2.15859   2.17004   2.18871   2.19220
  Beta virt. eigenvalues --    2.19882   2.20942   2.23166   2.24002   2.25658
  Beta virt. eigenvalues --    2.26394   2.26891   2.28263   2.28533   2.29846
  Beta virt. eigenvalues --    2.30632   2.32591   2.35358   2.36317   2.39106
  Beta virt. eigenvalues --    2.39824   2.41479   2.43900   2.45659   2.47509
  Beta virt. eigenvalues --    2.48359   2.49269   2.50243   2.51553   2.53231
  Beta virt. eigenvalues --    2.57357   2.59432   2.59561   2.60530   2.61361
  Beta virt. eigenvalues --    2.63117   2.63419   2.63904   2.64012   2.64626
  Beta virt. eigenvalues --    2.64755   2.65478   2.66562   2.67503   2.68418
  Beta virt. eigenvalues --    2.69020   2.71391   2.72326   2.73649   2.74097
  Beta virt. eigenvalues --    2.74468   2.76521   2.76661   2.77138   2.78794
  Beta virt. eigenvalues --    2.79009   2.80406   2.81209   2.83098   2.83414
  Beta virt. eigenvalues --    2.85089   2.86056   2.87301   2.87689   2.89151
  Beta virt. eigenvalues --    2.89414   2.91694   2.93237   2.95422   2.96738
  Beta virt. eigenvalues --    2.97114   2.98062   2.98895   3.00384   3.02415
  Beta virt. eigenvalues --    3.04335   3.06583   3.08066   3.08752   3.09584
  Beta virt. eigenvalues --    3.10196   3.12806   3.13004   3.13758   3.15379
  Beta virt. eigenvalues --    3.16998   3.18316   3.19064   3.20806   3.23713
  Beta virt. eigenvalues --    3.25588   3.27594   3.30411   3.31102   3.33373
  Beta virt. eigenvalues --    3.34450   3.35557   3.35961   3.40892   3.41385
  Beta virt. eigenvalues --    3.42703   3.44522   3.48325   3.50252   3.60389
  Beta virt. eigenvalues --    3.62484   3.70213   3.73355   3.74932   3.76285
  Beta virt. eigenvalues --    3.82814   3.85286   3.93651   3.94717   3.95115
  Beta virt. eigenvalues --    3.95580   3.98132   3.98684   3.99107   3.99523
  Beta virt. eigenvalues --    4.00108   4.01475   4.02827   4.03365   4.05560
  Beta virt. eigenvalues --    4.07614   4.08975   4.10524   4.11986   4.16212
  Beta virt. eigenvalues --    4.20502   4.23469   4.24547   4.25408   4.26413
  Beta virt. eigenvalues --    4.32557   4.40492   4.43504   4.46760   4.47591
  Beta virt. eigenvalues --    4.50363   4.54215   4.88379   4.89646   4.98782
  Beta virt. eigenvalues --    5.00296   5.18270   5.19707   5.25978   5.29420
  Beta virt. eigenvalues --    5.46442   5.48330   5.60592   5.62435   5.84967
  Beta virt. eigenvalues --    5.86439   6.11714   6.13878   7.63989   7.66791
  Beta virt. eigenvalues --    7.69615   7.75944   7.90364  10.07714  10.16794
  Beta virt. eigenvalues --   10.21999  10.33639  24.20913  24.22091  24.24320
  Beta virt. eigenvalues --   24.26769  24.27405  24.28908  24.41376  24.42337
  Beta virt. eigenvalues --   24.42670  24.43245  26.30485  26.53783  26.83229
  Beta virt. eigenvalues --   33.02389  36.10121  36.12728  43.75073  43.79044
  Beta virt. eigenvalues --   43.87623  50.48930  50.50637  50.61129  50.62884
  Beta virt. eigenvalues --  185.53649 217.12489 982.31968
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.161351  -2.992599  -0.258563   0.012644   0.053970  -0.075755
     2  C   -2.992599   8.131098  -0.095822  -0.031570  -0.083600   0.084390
     3  C   -0.258563  -0.095822   5.949150   0.404470   0.413948   0.384615
     4  H    0.012644  -0.031570   0.404470   0.563985  -0.014429  -0.048577
     5  H    0.053970  -0.083600   0.413948  -0.014429   0.533390  -0.036471
     6  H   -0.075755   0.084390   0.384615  -0.048577  -0.036471   0.534317
     7  C    0.763874  -0.491032  -0.329306   0.002018  -0.006606  -0.014855
     8  H   -0.151557   0.011366   0.026561  -0.004305   0.001509  -0.002958
     9  H    0.017203   0.061707  -0.004266  -0.002106   0.004501   0.004982
    10  H    0.018062  -0.067625  -0.003553   0.001065  -0.003304   0.004648
    11  C   -6.604960   0.434039   0.392147   0.006848  -0.011072  -0.012792
    12  O    0.166107   0.008963  -0.010950   0.000444   0.000109   0.000887
    13  N   -1.603252  -0.090953   0.094199  -0.009438  -0.010338   0.009492
    14  H   -0.103689   0.025620   0.014378  -0.001059  -0.000412   0.001481
    15  H   -0.070716   0.070995  -0.017853   0.000440   0.001081   0.000143
    16  Cu   1.009970   0.024720  -0.083102   0.000826  -0.000657  -0.005917
    17  H   -0.003568   0.000385   0.000002  -0.000004   0.000000   0.000003
    18  H    0.002751  -0.000584   0.000001  -0.000001  -0.000001   0.000000
    19  H   -0.003116   0.000407   0.000000  -0.000010   0.000000   0.000002
    20  C   -0.000099   0.000638  -0.000033   0.000006   0.000000   0.000007
    21  C    0.005343  -0.000332   0.000030  -0.000024   0.000006  -0.000003
    22  H   -0.000432   0.000045  -0.000004  -0.000007   0.000000   0.000003
    23  C    0.005287  -0.000175   0.000072   0.000007   0.000001  -0.000004
    24  H    0.000802  -0.000040   0.000001   0.000002   0.000000  -0.000002
    25  O   -0.005354   0.001101   0.000045  -0.000002   0.000003   0.000003
    26  C    0.054689  -0.012806   0.003652   0.000070   0.000130  -0.000343
    27  H    0.000014   0.000071   0.000000   0.000001   0.000000   0.000000
    28  N   -0.161081   0.008673  -0.001771  -0.000200  -0.000043   0.000203
    29  C   -0.019234  -0.001287  -0.007362   0.000069  -0.000342   0.000239
    30  O    0.036261  -0.003062  -0.000924   0.000043   0.000011   0.000015
    31  H   -0.000609  -0.000705  -0.000260  -0.000001  -0.000012  -0.000004
    32  H    0.000152  -0.000022   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.416690  -0.022289   0.013514  -0.002828   0.000054   0.001352
    34  H   -0.127078   0.580713  -0.063314  -0.011822  -0.012154   0.009985
    35  H    0.332013   0.027925  -0.099469  -0.021580   0.002750   0.004086
    36  O    0.079333  -0.044366   0.052024   0.003095   0.001884  -0.014893
    37  H   -0.146765   0.016894  -0.007518   0.000574  -0.000612  -0.001071
    38  H   -0.005098   0.000222  -0.000085   0.000012   0.000002  -0.000026
    39  H    0.027012  -0.002812  -0.000021   0.000298  -0.000003  -0.000103
    40  H   -0.051209   0.003394   0.000705  -0.000047   0.000016   0.000026
               7          8          9         10         11         12
     1  C    0.763874  -0.151557   0.017203   0.018062  -6.604960   0.166107
     2  C   -0.491032   0.011366   0.061707  -0.067625   0.434039   0.008963
     3  C   -0.329306   0.026561  -0.004266  -0.003553   0.392147  -0.010950
     4  H    0.002018  -0.004305  -0.002106   0.001065   0.006848   0.000444
     5  H   -0.006606   0.001509   0.004501  -0.003304  -0.011072   0.000109
     6  H   -0.014855  -0.002958   0.004982   0.004648  -0.012792   0.000887
     7  C    6.101641   0.346659   0.376586   0.421925  -0.500772  -0.001018
     8  H    0.346659   0.605067  -0.048966  -0.028534   0.089488  -0.002990
     9  H    0.376586  -0.048966   0.514669  -0.020175  -0.073054   0.003729
    10  H    0.421925  -0.028534  -0.020175   0.511515  -0.019421  -0.000661
    11  C   -0.500772   0.089488  -0.073054  -0.019421  11.139825   0.172239
    12  O   -0.001018  -0.002990   0.003729  -0.000661   0.172239   7.964816
    13  N   -0.066345   0.042215  -0.028162   0.004351   1.117111  -0.038520
    14  H   -0.003225   0.005558  -0.001176   0.000260   0.040974   0.003873
    15  H   -0.006275  -0.004328   0.000893  -0.001452   0.035264  -0.011040
    16  Cu   0.117368   0.005864   0.006941  -0.001885  -1.397108   0.189636
    17  H   -0.000131  -0.000022  -0.000009   0.000003   0.003695   0.000366
    18  H   -0.000065  -0.000186   0.000060  -0.000016  -0.000148  -0.000073
    19  H   -0.000089   0.000086  -0.000016  -0.000003   0.002244  -0.000076
    20  C    0.000189   0.000004  -0.000073  -0.000011  -0.004619  -0.000083
    21  C    0.000022   0.001504  -0.000263   0.000041   0.003756   0.012915
    22  H   -0.000036   0.000000   0.000005   0.000000   0.000786   0.000124
    23  C   -0.000138   0.000102   0.000026  -0.000002  -0.002888  -0.001553
    24  H    0.000002   0.000000   0.000004  -0.000002  -0.000642  -0.000128
    25  O   -0.000526  -0.000640   0.000105  -0.000022   0.007743   0.000286
    26  C   -0.014239  -0.006423   0.004114  -0.002216   0.079962  -0.018928
    27  H    0.000010   0.000009  -0.000002   0.000001  -0.000068   0.000046
    28  N   -0.001149   0.000006  -0.000669   0.000126   0.096355  -0.014285
    29  C    0.025240  -0.004566  -0.004634   0.003394  -0.178383   0.023765
    30  O    0.004596   0.000314   0.000315   0.000400  -0.042744  -0.010195
    31  H    0.000886  -0.000652  -0.000134   0.000125  -0.001955   0.000947
    32  H   -0.000003   0.000010   0.000001   0.000000  -0.000057  -0.000017
    33  Cl  -0.014558   0.002446   0.000585  -0.000933   0.524642  -0.037766
    34  H   -0.069831  -0.011171   0.009712  -0.002898  -0.044898  -0.000307
    35  H    0.003287   0.002261   0.002479  -0.005633  -0.030004  -0.010623
    36  O   -0.023835   0.001396   0.005422   0.000131   0.209382  -0.103172
    37  H    0.001249   0.001032  -0.004582   0.000305   0.137459  -0.005651
    38  H    0.000073  -0.000937   0.000301   0.000005   0.009737   0.002223
    39  H    0.001439  -0.000516   0.000043   0.000062  -0.018775   0.002869
    40  H   -0.002709   0.000054   0.000119  -0.000077   0.060714  -0.008730
              13         14         15         16         17         18
     1  C   -1.603252  -0.103689  -0.070716   1.009970  -0.003568   0.002751
     2  C   -0.090953   0.025620   0.070995   0.024720   0.000385  -0.000584
     3  C    0.094199   0.014378  -0.017853  -0.083102   0.000002   0.000001
     4  H   -0.009438  -0.001059   0.000440   0.000826  -0.000004  -0.000001
     5  H   -0.010338  -0.000412   0.001081  -0.000657   0.000000  -0.000001
     6  H    0.009492   0.001481   0.000143  -0.005917   0.000003   0.000000
     7  C   -0.066345  -0.003225  -0.006275   0.117368  -0.000131  -0.000065
     8  H    0.042215   0.005558  -0.004328   0.005864  -0.000022  -0.000186
     9  H   -0.028162  -0.001176   0.000893   0.006941  -0.000009   0.000060
    10  H    0.004351   0.000260  -0.001452  -0.001885   0.000003  -0.000016
    11  C    1.117111   0.040974   0.035264  -1.397108   0.003695  -0.000148
    12  O   -0.038520   0.003873  -0.011040   0.189636   0.000366  -0.000073
    13  N    7.237681   0.360727   0.345067  -0.551691   0.001910  -0.002043
    14  H    0.360727   0.366439  -0.026862  -0.010494   0.000049   0.000233
    15  H    0.345067  -0.026862   0.385598  -0.026268   0.000466   0.000093
    16  Cu  -0.551691  -0.010494  -0.026268  30.516506  -0.017965   0.014579
    17  H    0.001910   0.000049   0.000466  -0.017965   0.528258  -0.020964
    18  H   -0.002043   0.000233   0.000093   0.014579  -0.020964   0.578319
    19  H    0.001712   0.000869  -0.000270   0.009332   0.017058  -0.060095
    20  C   -0.006507  -0.000951  -0.001098  -0.059152  -0.128130   0.395802
    21  C    0.049030   0.001127   0.001491  -0.143237   0.826046  -0.173182
    22  H    0.001382   0.000139   0.000049   0.016130   0.017239  -0.002428
    23  C   -0.000650   0.000593  -0.000243   0.125607  -0.103579   0.038959
    24  H   -0.000418  -0.000039  -0.000026   0.004578  -0.013772  -0.001766
    25  O   -0.003650  -0.000471   0.000739  -0.020200  -0.001680   0.004147
    26  C   -0.292049   0.009484  -0.016118   0.971345  -0.555477   0.287739
    27  H    0.000101   0.000001   0.000073  -0.004489   0.000828  -0.018016
    28  N    0.079686  -0.003834   0.009575  -0.295390   0.073223  -0.051486
    29  C    0.265578  -0.019276   0.001295  -1.262001   0.167380  -0.179532
    30  O   -0.066590  -0.001836  -0.004018   0.281068  -0.003237   0.003770
    31  H    0.003848  -0.000622  -0.001448  -0.021339   0.003840  -0.006634
    32  H    0.000035   0.000026  -0.000021   0.002192  -0.017502   0.002205
    33  Cl   0.041036   0.051581   0.004801  -0.329354  -0.000493   0.003887
    34  H   -0.054789  -0.007198   0.000705   0.044210  -0.000014   0.000074
    35  H   -0.013837  -0.005586   0.010422   0.000871   0.000166   0.000015
    36  O   -0.012311  -0.000252  -0.004013  -0.006745   0.000005  -0.000014
    37  H    0.010082   0.000172   0.000706  -0.010441   0.000044   0.000003
    38  H   -0.004974   0.000738  -0.000562  -0.010619  -0.015157   0.005336
    39  H   -0.024039  -0.003955   0.000137  -0.007158  -0.008128   0.001616
    40  H    0.010206  -0.000615   0.002106  -0.036812   0.006252  -0.001282
              19         20         21         22         23         24
     1  C   -0.003116  -0.000099   0.005343  -0.000432   0.005287   0.000802
     2  C    0.000407   0.000638  -0.000332   0.000045  -0.000175  -0.000040
     3  C    0.000000  -0.000033   0.000030  -0.000004   0.000072   0.000001
     4  H   -0.000010   0.000006  -0.000024  -0.000007   0.000007   0.000002
     5  H    0.000000   0.000000   0.000006   0.000000   0.000001   0.000000
     6  H    0.000002   0.000007  -0.000003   0.000003  -0.000004  -0.000002
     7  C   -0.000089   0.000189   0.000022  -0.000036  -0.000138   0.000002
     8  H    0.000086   0.000004   0.001504   0.000000   0.000102   0.000000
     9  H   -0.000016  -0.000073  -0.000263   0.000005   0.000026   0.000004
    10  H   -0.000003  -0.000011   0.000041   0.000000  -0.000002  -0.000002
    11  C    0.002244  -0.004619   0.003756   0.000786  -0.002888  -0.000642
    12  O   -0.000076  -0.000083   0.012915   0.000124  -0.001553  -0.000128
    13  N    0.001712  -0.006507   0.049030   0.001382  -0.000650  -0.000418
    14  H    0.000869  -0.000951   0.001127   0.000139   0.000593  -0.000039
    15  H   -0.000270  -0.001098   0.001491   0.000049  -0.000243  -0.000026
    16  Cu   0.009332  -0.059152  -0.143237   0.016130   0.125607   0.004578
    17  H    0.017058  -0.128130   0.826046   0.017239  -0.103579  -0.013772
    18  H   -0.060095   0.395802  -0.173182  -0.002428   0.038959  -0.001766
    19  H    0.580014   0.285950   0.230643   0.011428  -0.042451  -0.004277
    20  C    0.285950   6.094030  -0.566109  -0.050169  -0.260663   0.022529
    21  C    0.230643  -0.566109  10.630194   0.166997  -0.938600  -0.073843
    22  H    0.011428  -0.050169   0.166997   0.557568   0.351052  -0.050257
    23  C   -0.042451  -0.260663  -0.938600   0.351052   6.239523   0.400048
    24  H   -0.004277   0.022529  -0.073843  -0.050257   0.400048   0.549057
    25  O   -0.000445  -0.053210   0.005001  -0.000826   0.030906   0.000693
    26  C   -0.199601   0.503591  -7.821896  -0.151011   1.114992   0.074557
    27  H   -0.031759   0.435541  -0.046126   0.004198  -0.002545  -0.000407
    28  N    0.016450  -0.126235   1.141948   0.014147  -0.151053  -0.022552
    29  C    0.034406   0.112246   2.824960   0.011586  -0.594123  -0.033610
    30  O   -0.001632  -0.023117  -0.044756  -0.001498   0.012762   0.000913
    31  H    0.001522   0.014510   0.037731   0.000172  -0.013568  -0.000682
    32  H    0.004447  -0.007115  -0.096732  -0.041661   0.432757  -0.012436
    33  Cl   0.000945  -0.004775  -0.048010  -0.002178   0.005666   0.000323
    34  H   -0.000062   0.000068  -0.000589  -0.000011  -0.000056   0.000001
    35  H    0.000419  -0.000427   0.003187   0.000355  -0.000487  -0.000052
    36  O   -0.000015   0.000004   0.000352  -0.000006  -0.000018  -0.000008
    37  H    0.000014  -0.000058   0.000355  -0.000007   0.000020  -0.000003
    38  H    0.000615   0.025213  -0.199889  -0.001480  -0.017438   0.000805
    39  H   -0.022151   0.002017  -0.027043  -0.026723   0.033507   0.006455
    40  H    0.004188  -0.000636   0.033207   0.003102  -0.010247  -0.000269
              25         26         27         28         29         30
     1  C   -0.005354   0.054689   0.000014  -0.161081  -0.019234   0.036261
     2  C    0.001101  -0.012806   0.000071   0.008673  -0.001287  -0.003062
     3  C    0.000045   0.003652   0.000000  -0.001771  -0.007362  -0.000924
     4  H   -0.000002   0.000070   0.000001  -0.000200   0.000069   0.000043
     5  H    0.000003   0.000130   0.000000  -0.000043  -0.000342   0.000011
     6  H    0.000003  -0.000343   0.000000   0.000203   0.000239   0.000015
     7  C   -0.000526  -0.014239   0.000010  -0.001149   0.025240   0.004596
     8  H   -0.000640  -0.006423   0.000009   0.000006  -0.004566   0.000314
     9  H    0.000105   0.004114  -0.000002  -0.000669  -0.004634   0.000315
    10  H   -0.000022  -0.002216   0.000001   0.000126   0.003394   0.000400
    11  C    0.007743   0.079962  -0.000068   0.096355  -0.178383  -0.042744
    12  O    0.000286  -0.018928   0.000046  -0.014285   0.023765  -0.010195
    13  N   -0.003650  -0.292049   0.000101   0.079686   0.265578  -0.066590
    14  H   -0.000471   0.009484   0.000001  -0.003834  -0.019276  -0.001836
    15  H    0.000739  -0.016118   0.000073   0.009575   0.001295  -0.004018
    16  Cu  -0.020200   0.971345  -0.004489  -0.295390  -1.262001   0.281068
    17  H   -0.001680  -0.555477   0.000828   0.073223   0.167380  -0.003237
    18  H    0.004147   0.287739  -0.018016  -0.051486  -0.179532   0.003770
    19  H   -0.000445  -0.199601  -0.031759   0.016450   0.034406  -0.001632
    20  C   -0.053210   0.503591   0.435541  -0.126235   0.112246  -0.023117
    21  C    0.005001  -7.821896  -0.046126   1.141948   2.824960  -0.044756
    22  H   -0.000826  -0.151011   0.004198   0.014147   0.011586  -0.001498
    23  C    0.030906   1.114992  -0.002545  -0.151053  -0.594123   0.012762
    24  H    0.000693   0.074557  -0.000407  -0.022552  -0.033610   0.000913
    25  O    7.718675   0.135158   0.001506  -0.003708   0.187452  -0.090292
    26  C    0.135158  24.578017  -0.101833  -2.950792  -9.923397   0.285551
    27  H    0.001506  -0.101833   0.505737   0.032837   0.040716  -0.000927
    28  N   -0.003708  -2.950792   0.032837   7.294985   1.414332  -0.094398
    29  C    0.187452  -9.923397   0.040716   1.414332  12.742393   0.127417
    30  O   -0.090292   0.285551  -0.000927  -0.094398   0.127417   7.848149
    31  H    0.254837  -0.204908   0.000409   0.009764   0.180654  -0.018181
    32  H    0.000937   0.047813  -0.006419  -0.002466  -0.008310   0.000314
    33  Cl   0.000014   0.322354  -0.000668  -0.100557  -0.337370  -0.000841
    34  H    0.000162   0.004403  -0.000002   0.000632  -0.004373   0.000184
    35  H   -0.000097  -0.008271  -0.000018   0.004736   0.004813  -0.001769
    36  O   -0.000020  -0.008888   0.000002  -0.000548   0.011271   0.000583
    37  H    0.000076   0.000193   0.000003   0.000872  -0.002121   0.000186
    38  H   -0.010454   0.885832  -0.006799  -0.148483  -0.264523  -0.002837
    39  H    0.003009   0.072677   0.004094   0.349293  -0.074461   0.010365
    40  H    0.001101  -0.104472   0.001081   0.393361  -0.004876  -0.000884
              31         32         33         34         35         36
     1  C   -0.000609   0.000152  -0.416690  -0.127078   0.332013   0.079333
     2  C   -0.000705  -0.000022  -0.022289   0.580713   0.027925  -0.044366
     3  C   -0.000260   0.000000   0.013514  -0.063314  -0.099469   0.052024
     4  H   -0.000001   0.000000  -0.002828  -0.011822  -0.021580   0.003095
     5  H   -0.000012   0.000000   0.000054  -0.012154   0.002750   0.001884
     6  H   -0.000004   0.000000   0.001352   0.009985   0.004086  -0.014893
     7  C    0.000886  -0.000003  -0.014558  -0.069831   0.003287  -0.023835
     8  H   -0.000652   0.000010   0.002446  -0.011171   0.002261   0.001396
     9  H   -0.000134   0.000001   0.000585   0.009712   0.002479   0.005422
    10  H    0.000125   0.000000  -0.000933  -0.002898  -0.005633   0.000131
    11  C   -0.001955  -0.000057   0.524642  -0.044898  -0.030004   0.209382
    12  O    0.000947  -0.000017  -0.037766  -0.000307  -0.010623  -0.103172
    13  N    0.003848   0.000035   0.041036  -0.054789  -0.013837  -0.012311
    14  H   -0.000622   0.000026   0.051581  -0.007198  -0.005586  -0.000252
    15  H   -0.001448  -0.000021   0.004801   0.000705   0.010422  -0.004013
    16  Cu  -0.021339   0.002192  -0.329354   0.044210   0.000871  -0.006745
    17  H    0.003840  -0.017502  -0.000493  -0.000014   0.000166   0.000005
    18  H   -0.006634   0.002205   0.003887   0.000074   0.000015  -0.000014
    19  H    0.001522   0.004447   0.000945  -0.000062   0.000419  -0.000015
    20  C    0.014510  -0.007115  -0.004775   0.000068  -0.000427   0.000004
    21  C    0.037731  -0.096732  -0.048010  -0.000589   0.003187   0.000352
    22  H    0.000172  -0.041661  -0.002178  -0.000011   0.000355  -0.000006
    23  C   -0.013568   0.432757   0.005666  -0.000056  -0.000487  -0.000018
    24  H   -0.000682  -0.012436   0.000323   0.000001  -0.000052  -0.000008
    25  O    0.254837   0.000937   0.000014   0.000162  -0.000097  -0.000020
    26  C   -0.204908   0.047813   0.322354   0.004403  -0.008271  -0.008888
    27  H    0.000409  -0.006419  -0.000668  -0.000002  -0.000018   0.000002
    28  N    0.009764  -0.002466  -0.100557   0.000632   0.004736  -0.000548
    29  C    0.180654  -0.008310  -0.337370  -0.004373   0.004813   0.011271
    30  O   -0.018181   0.000314  -0.000841   0.000184  -0.001769   0.000583
    31  H    0.386010  -0.000172  -0.001912   0.000065   0.000084   0.000070
    32  H   -0.000172   0.525292   0.000076  -0.000002   0.000012  -0.000001
    33  Cl  -0.001912   0.000076  17.949309  -0.003066   0.048301  -0.006665
    34  H    0.000065  -0.000002  -0.003066   0.542228   0.003851   0.000704
    35  H    0.000084   0.000012   0.048301   0.003851   0.514364  -0.023875
    36  O    0.000070  -0.000001  -0.006665   0.000704  -0.023875   7.820233
    37  H    0.000007   0.000003   0.003168  -0.001270   0.003556   0.234750
    38  H    0.001664   0.000107   0.008632   0.000145  -0.000857  -0.000699
    39  H   -0.001044   0.002096   0.035732   0.000568  -0.007676   0.000447
    40  H   -0.000161  -0.002813   0.041049   0.000178   0.000796  -0.000439
              37         38         39         40
     1  C   -0.146765  -0.005098   0.027012  -0.051209
     2  C    0.016894   0.000222  -0.002812   0.003394
     3  C   -0.007518  -0.000085  -0.000021   0.000705
     4  H    0.000574   0.000012   0.000298  -0.000047
     5  H   -0.000612   0.000002  -0.000003   0.000016
     6  H   -0.001071  -0.000026  -0.000103   0.000026
     7  C    0.001249   0.000073   0.001439  -0.002709
     8  H    0.001032  -0.000937  -0.000516   0.000054
     9  H   -0.004582   0.000301   0.000043   0.000119
    10  H    0.000305   0.000005   0.000062  -0.000077
    11  C    0.137459   0.009737  -0.018775   0.060714
    12  O   -0.005651   0.002223   0.002869  -0.008730
    13  N    0.010082  -0.004974  -0.024039   0.010206
    14  H    0.000172   0.000738  -0.003955  -0.000615
    15  H    0.000706  -0.000562   0.000137   0.002106
    16  Cu  -0.010441  -0.010619  -0.007158  -0.036812
    17  H    0.000044  -0.015157  -0.008128   0.006252
    18  H    0.000003   0.005336   0.001616  -0.001282
    19  H    0.000014   0.000615  -0.022151   0.004188
    20  C   -0.000058   0.025213   0.002017  -0.000636
    21  C    0.000355  -0.199889  -0.027043   0.033207
    22  H   -0.000007  -0.001480  -0.026723   0.003102
    23  C    0.000020  -0.017438   0.033507  -0.010247
    24  H   -0.000003   0.000805   0.006455  -0.000269
    25  O    0.000076  -0.010454   0.003009   0.001101
    26  C    0.000193   0.885832   0.072677  -0.104472
    27  H    0.000003  -0.006799   0.004094   0.001081
    28  N    0.000872  -0.148483   0.349293   0.393361
    29  C   -0.002121  -0.264523  -0.074461  -0.004876
    30  O    0.000186  -0.002837   0.010365  -0.000884
    31  H    0.000007   0.001664  -0.001044  -0.000161
    32  H    0.000003   0.000107   0.002096  -0.002813
    33  Cl   0.003168   0.008632   0.035732   0.041049
    34  H   -0.001270   0.000145   0.000568   0.000178
    35  H    0.003556  -0.000857  -0.007676   0.000796
    36  O    0.234750  -0.000699   0.000447  -0.000439
    37  H    0.399394  -0.000027   0.000022   0.000942
    38  H   -0.000027   0.434126  -0.000895  -0.003428
    39  H    0.000022  -0.000895   0.460153  -0.031909
    40  H    0.000942  -0.003428  -0.031909   0.345043
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.276988   0.039762   0.019380  -0.001510   0.000589   0.000237
     2  C    0.039762  -0.011902  -0.001159  -0.000761   0.000015   0.000529
     3  C    0.019380  -0.001159  -0.005847   0.000860  -0.000296  -0.000292
     4  H   -0.001510  -0.000761   0.000860   0.000211  -0.000197  -0.000006
     5  H    0.000589   0.000015  -0.000296  -0.000197   0.000282   0.000068
     6  H    0.000237   0.000529  -0.000292  -0.000006   0.000068  -0.000067
     7  C   -0.025200   0.005883   0.003881  -0.000424   0.000084   0.000144
     8  H    0.001426  -0.000808  -0.000136   0.000093  -0.000055  -0.000024
     9  H    0.000733  -0.000864   0.000279   0.000050  -0.000051   0.000028
    10  H   -0.000459   0.000314   0.000013   0.000021  -0.000049  -0.000020
    11  C    0.248578  -0.026835  -0.018730   0.001808  -0.000234  -0.000694
    12  O   -0.014067   0.000955   0.000487   0.000035   0.000000   0.000003
    13  N    0.056506  -0.003737  -0.002967   0.000382  -0.000142  -0.000170
    14  H    0.006348  -0.000736  -0.000486   0.000139  -0.000028  -0.000014
    15  H   -0.003813  -0.000563   0.000662   0.000046  -0.000050   0.000024
    16  Cu  -0.049783   0.003564   0.003526  -0.000508   0.000060   0.000140
    17  H   -0.000028  -0.000004   0.000000   0.000000   0.000000   0.000000
    18  H   -0.000005  -0.000005   0.000000   0.000001   0.000000   0.000000
    19  H   -0.000144   0.000001   0.000002   0.000001   0.000000   0.000000
    20  C   -0.000972   0.000050   0.000012   0.000000   0.000000   0.000000
    21  C    0.000433  -0.000070  -0.000003   0.000001   0.000000   0.000000
    22  H   -0.000227   0.000010   0.000001   0.000000   0.000000   0.000000
    23  C    0.000271   0.000002  -0.000005  -0.000001   0.000000   0.000000
    24  H    0.000019   0.000000   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000724   0.000032   0.000006   0.000001   0.000000   0.000000
    26  C   -0.012611   0.001038   0.000109  -0.000008   0.000003   0.000009
    27  H   -0.000032   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.019567  -0.001053  -0.000094  -0.000003   0.000000  -0.000004
    29  C    0.017692  -0.000719  -0.000321  -0.000046   0.000013  -0.000020
    30  O   -0.012090   0.000720   0.000213   0.000020  -0.000005   0.000003
    31  H    0.000248  -0.000015  -0.000002   0.000000   0.000000  -0.000001
    32  H    0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.016121  -0.001565   0.000710   0.000399  -0.000044  -0.000004
    34  H    0.000420  -0.000092   0.000550  -0.000103   0.000058   0.000021
    35  H   -0.005199   0.001116   0.000712  -0.000565   0.000167   0.000122
    36  O   -0.006675   0.000527   0.000229  -0.000028   0.000013   0.000016
    37  H    0.005848  -0.000813  -0.000318   0.000068  -0.000026  -0.000024
    38  H    0.000083   0.000004   0.000001   0.000001   0.000000  -0.000001
    39  H    0.003028  -0.000138  -0.000045  -0.000010   0.000001   0.000000
    40  H    0.001917  -0.000235  -0.000012   0.000011  -0.000002   0.000000
               7          8          9         10         11         12
     1  C   -0.025200   0.001426   0.000733  -0.000459   0.248578  -0.014067
     2  C    0.005883  -0.000808  -0.000864   0.000314  -0.026835   0.000955
     3  C    0.003881  -0.000136   0.000279   0.000013  -0.018730   0.000487
     4  H   -0.000424   0.000093   0.000050   0.000021   0.001808   0.000035
     5  H    0.000084  -0.000055  -0.000051  -0.000049  -0.000234   0.000000
     6  H    0.000144  -0.000024   0.000028  -0.000020  -0.000694   0.000003
     7  C   -0.005287   0.000155   0.000148  -0.000328   0.021882  -0.000833
     8  H    0.000155   0.000146   0.000098   0.000085  -0.001461   0.000117
     9  H    0.000148   0.000098  -0.000152   0.000086  -0.000304   0.000083
    10  H   -0.000328   0.000085   0.000086   0.000017   0.000064   0.000010
    11  C    0.021882  -0.001461  -0.000304   0.000064  -0.240920   0.015499
    12  O   -0.000833   0.000117   0.000083   0.000010   0.015499   0.002447
    13  N    0.004885  -0.000457   0.000319   0.000017  -0.062115  -0.002025
    14  H    0.000547   0.000020   0.000020   0.000006  -0.005584   0.000314
    15  H   -0.000285   0.000410  -0.000107   0.000136   0.002120   0.000491
    16  Cu  -0.004992   0.000498  -0.000159   0.000104   0.052485  -0.004435
    17  H    0.000002   0.000004  -0.000001   0.000001  -0.000017   0.000010
    18  H    0.000003   0.000003   0.000000   0.000000  -0.000037   0.000027
    19  H   -0.000003   0.000004   0.000000   0.000000   0.000119   0.000026
    20  C   -0.000037   0.000016   0.000000   0.000001   0.001169   0.000047
    21  C    0.000043  -0.000019  -0.000006   0.000003  -0.000720  -0.000016
    22  H   -0.000003   0.000001   0.000000   0.000000   0.000247   0.000005
    23  C    0.000007  -0.000007   0.000001  -0.000001  -0.000416  -0.000106
    24  H    0.000000  -0.000001   0.000000   0.000000  -0.000015  -0.000011
    25  O   -0.000031   0.000035   0.000001   0.000004   0.000576   0.000059
    26  C   -0.000524   0.000181   0.000046  -0.000046   0.014169  -0.000240
    27  H   -0.000001   0.000001   0.000000   0.000000   0.000031   0.000003
    28  N    0.000411  -0.000108  -0.000040   0.000003  -0.019348  -0.000893
    29  C    0.000937  -0.000531  -0.000035  -0.000009  -0.015644  -0.001030
    30  O   -0.000488   0.000286  -0.000004   0.000035   0.009712   0.001633
    31  H    0.000010  -0.000018   0.000003   0.000002  -0.000151   0.000010
    32  H    0.000000   0.000000   0.000000   0.000000  -0.000011   0.000001
    33  Cl  -0.000338   0.000290   0.000040   0.000029   0.017275   0.004450
    34  H   -0.000284  -0.000065  -0.000094  -0.000030   0.001362  -0.000049
    35  H   -0.000074  -0.000176  -0.000232   0.000000   0.004475  -0.000832
    36  O   -0.000538   0.000026   0.000072   0.000013   0.007240  -0.000536
    37  H    0.000441  -0.000006  -0.000022   0.000014  -0.005845   0.000463
    38  H   -0.000017   0.000007   0.000008  -0.000003   0.000045   0.000061
    39  H    0.000059  -0.000027  -0.000002  -0.000003  -0.002842  -0.000168
    40  H    0.000072   0.000012  -0.000009   0.000004  -0.002205   0.000423
              13         14         15         16         17         18
     1  C    0.056506   0.006348  -0.003813  -0.049783  -0.000028  -0.000005
     2  C   -0.003737  -0.000736  -0.000563   0.003564  -0.000004  -0.000005
     3  C   -0.002967  -0.000486   0.000662   0.003526   0.000000   0.000000
     4  H    0.000382   0.000139   0.000046  -0.000508   0.000000   0.000001
     5  H   -0.000142  -0.000028  -0.000050   0.000060   0.000000   0.000000
     6  H   -0.000170  -0.000014   0.000024   0.000140   0.000000   0.000000
     7  C    0.004885   0.000547  -0.000285  -0.004992   0.000002   0.000003
     8  H   -0.000457   0.000020   0.000410   0.000498   0.000004   0.000003
     9  H    0.000319   0.000020  -0.000107  -0.000159  -0.000001   0.000000
    10  H    0.000017   0.000006   0.000136   0.000104   0.000001   0.000000
    11  C   -0.062115  -0.005584   0.002120   0.052485  -0.000017  -0.000037
    12  O   -0.002025   0.000314   0.000491  -0.004435   0.000010   0.000027
    13  N    0.088494  -0.004671   0.002230   0.014741  -0.000020  -0.000183
    14  H   -0.004671  -0.003357   0.000687   0.001751   0.000007   0.000013
    15  H    0.002230   0.000687  -0.002305  -0.001203  -0.000002   0.000025
    16  Cu   0.014741   0.001751  -0.001203   0.811337   0.000624  -0.000207
    17  H   -0.000020   0.000007  -0.000002   0.000624   0.001235   0.000285
    18  H   -0.000183   0.000013   0.000025  -0.000207   0.000285   0.000034
    19  H   -0.000068   0.000031   0.000014   0.000100   0.000201   0.000289
    20  C    0.000666   0.000107  -0.000061   0.000110   0.000157   0.000537
    21  C   -0.000274  -0.000027   0.000055   0.006015   0.000416   0.000418
    22  H   -0.000001   0.000013   0.000001  -0.000927   0.000207   0.000075
    23  C   -0.000114  -0.000066  -0.000025  -0.004789  -0.001459  -0.001050
    24  H    0.000011  -0.000002  -0.000002  -0.000112  -0.000184  -0.000041
    25  O    0.000044   0.000070   0.000035   0.000706   0.000205   0.000255
    26  C    0.003238   0.000433  -0.000613  -0.018618  -0.000580  -0.000804
    27  H    0.000033   0.000009  -0.000006   0.000312  -0.000062   0.000208
    28  N   -0.000163  -0.000916  -0.000236   0.004582  -0.000031  -0.000041
    29  C   -0.000768  -0.001229   0.000333   0.016544  -0.000613  -0.000565
    30  O   -0.003132   0.000905   0.000361  -0.022851   0.000244   0.000406
    31  H   -0.000088  -0.000011   0.000064  -0.000164   0.000046   0.000020
    32  H   -0.000007  -0.000001   0.000001  -0.000043   0.000083   0.000006
    33  Cl  -0.014584   0.002613   0.000588  -0.050239   0.000119   0.000407
    34  H   -0.000034   0.000045  -0.000397  -0.001212  -0.000001   0.000000
    35  H    0.005077  -0.000129  -0.000897   0.001004  -0.000010  -0.000014
    36  O    0.000443   0.000047   0.000082  -0.001183   0.000001   0.000001
    37  H   -0.000624  -0.000030   0.000029   0.000664   0.000001   0.000000
    38  H   -0.000229   0.000011   0.000018  -0.000626   0.000011   0.000032
    39  H   -0.000071  -0.000222  -0.000061   0.003547  -0.000330  -0.000291
    40  H   -0.000720   0.000025  -0.000018   0.002222   0.000039   0.000051
              19         20         21         22         23         24
     1  C   -0.000144  -0.000972   0.000433  -0.000227   0.000271   0.000019
     2  C    0.000001   0.000050  -0.000070   0.000010   0.000002   0.000000
     3  C    0.000002   0.000012  -0.000003   0.000001  -0.000005   0.000000
     4  H    0.000001   0.000000   0.000001   0.000000  -0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C   -0.000003  -0.000037   0.000043  -0.000003   0.000007   0.000000
     8  H    0.000004   0.000016  -0.000019   0.000001  -0.000007  -0.000001
     9  H    0.000000   0.000000  -0.000006   0.000000   0.000001   0.000000
    10  H    0.000000   0.000001   0.000003   0.000000  -0.000001   0.000000
    11  C    0.000119   0.001169  -0.000720   0.000247  -0.000416  -0.000015
    12  O    0.000026   0.000047  -0.000016   0.000005  -0.000106  -0.000011
    13  N   -0.000068   0.000666  -0.000274  -0.000001  -0.000114   0.000011
    14  H    0.000031   0.000107  -0.000027   0.000013  -0.000066  -0.000002
    15  H    0.000014  -0.000061   0.000055   0.000001  -0.000025  -0.000002
    16  Cu   0.000100   0.000110   0.006015  -0.000927  -0.004789  -0.000112
    17  H    0.000201   0.000157   0.000416   0.000207  -0.001459  -0.000184
    18  H    0.000289   0.000537   0.000418   0.000075  -0.001050  -0.000041
    19  H    0.000447  -0.000289   0.000340   0.000191  -0.001001  -0.000061
    20  C   -0.000289  -0.005023   0.000882  -0.000396   0.002547   0.000111
    21  C    0.000340   0.000882  -0.009194   0.001181   0.004880  -0.000484
    22  H    0.000191  -0.000396   0.001181  -0.000175  -0.001513  -0.000068
    23  C   -0.001001   0.002547   0.004880  -0.001513  -0.001422   0.000634
    24  H   -0.000061   0.000111  -0.000484  -0.000068   0.000634   0.000100
    25  O    0.000176   0.000074  -0.000513   0.000039  -0.000467  -0.000036
    26  C    0.000836   0.002939   0.000254  -0.000550  -0.006276   0.000365
    27  H    0.000063  -0.000234  -0.000838   0.000034   0.000318   0.000006
    28  N   -0.000475   0.001037  -0.001886   0.001213   0.000035  -0.000272
    29  C   -0.001860  -0.005017   0.004940   0.000029   0.011195   0.000026
    30  O    0.000440  -0.000285   0.001556   0.000072  -0.001284  -0.000072
    31  H   -0.000007  -0.000083   0.000121   0.000008   0.000127  -0.000004
    32  H    0.000043   0.000059   0.000502   0.000017  -0.000575  -0.000035
    33  Cl   0.000882   0.000251  -0.000263   0.000372  -0.001203  -0.000093
    34  H   -0.000002  -0.000010  -0.000002   0.000000   0.000006   0.000000
    35  H   -0.000036  -0.000076  -0.000049  -0.000017   0.000074   0.000006
    36  O    0.000000  -0.000001   0.000009  -0.000001  -0.000003  -0.000001
    37  H    0.000002   0.000012   0.000009   0.000006  -0.000014  -0.000002
    38  H    0.000071   0.000290  -0.000968   0.000055  -0.000390   0.000018
    39  H   -0.000409   0.001079  -0.001642   0.000001   0.001775   0.000102
    40  H    0.000161   0.000475  -0.000662   0.000395  -0.000410  -0.000093
              25         26         27         28         29         30
     1  C   -0.000724  -0.012611  -0.000032   0.019567   0.017692  -0.012090
     2  C    0.000032   0.001038   0.000000  -0.001053  -0.000719   0.000720
     3  C    0.000006   0.000109   0.000000  -0.000094  -0.000321   0.000213
     4  H    0.000001  -0.000008   0.000000  -0.000003  -0.000046   0.000020
     5  H    0.000000   0.000003   0.000000   0.000000   0.000013  -0.000005
     6  H    0.000000   0.000009   0.000000  -0.000004  -0.000020   0.000003
     7  C   -0.000031  -0.000524  -0.000001   0.000411   0.000937  -0.000488
     8  H    0.000035   0.000181   0.000001  -0.000108  -0.000531   0.000286
     9  H    0.000001   0.000046   0.000000  -0.000040  -0.000035  -0.000004
    10  H    0.000004  -0.000046   0.000000   0.000003  -0.000009   0.000035
    11  C    0.000576   0.014169   0.000031  -0.019348  -0.015644   0.009712
    12  O    0.000059  -0.000240   0.000003  -0.000893  -0.001030   0.001633
    13  N    0.000044   0.003238   0.000033  -0.000163  -0.000768  -0.003132
    14  H    0.000070   0.000433   0.000009  -0.000916  -0.001229   0.000905
    15  H    0.000035  -0.000613  -0.000006  -0.000236   0.000333   0.000361
    16  Cu   0.000706  -0.018618   0.000312   0.004582   0.016544  -0.022851
    17  H    0.000205  -0.000580  -0.000062  -0.000031  -0.000613   0.000244
    18  H    0.000255  -0.000804   0.000208  -0.000041  -0.000565   0.000406
    19  H    0.000176   0.000836   0.000063  -0.000475  -0.001860   0.000440
    20  C    0.000074   0.002939  -0.000234   0.001037  -0.005017  -0.000285
    21  C   -0.000513   0.000254  -0.000838  -0.001886   0.004940   0.001556
    22  H    0.000039  -0.000550   0.000034   0.001213   0.000029   0.000072
    23  C   -0.000467  -0.006276   0.000318   0.000035   0.011195  -0.001284
    24  H   -0.000036   0.000365   0.000006  -0.000272   0.000026  -0.000072
    25  O    0.003391  -0.001344  -0.000012  -0.000387  -0.003431   0.000980
    26  C   -0.001344   0.037724   0.001380   0.001095  -0.037307  -0.012855
    27  H   -0.000012   0.001380  -0.000411  -0.000227  -0.000562  -0.000008
    28  N   -0.000387   0.001095  -0.000227   0.099866   0.008012  -0.008818
    29  C   -0.003431  -0.037307  -0.000562   0.008012   0.037781   0.001345
    30  O    0.000980  -0.012855  -0.000008  -0.008818   0.001345   0.065645
    31  H    0.000534  -0.000031   0.000004  -0.000038  -0.000730   0.000453
    32  H    0.000009  -0.000226   0.000006   0.000081   0.000161   0.000011
    33  Cl   0.000303   0.006426   0.000050  -0.021286  -0.016254   0.005904
    34  H   -0.000007   0.000065  -0.000001   0.000018   0.000101  -0.000154
    35  H   -0.000061  -0.000174  -0.000006   0.000856   0.001466  -0.001048
    36  O    0.000001  -0.000271   0.000000   0.000164   0.000150   0.000021
    37  H    0.000009   0.000149   0.000000  -0.000296  -0.000156   0.000113
    38  H    0.000030   0.005577   0.000056  -0.001183  -0.004110   0.000042
    39  H   -0.000266   0.002854  -0.000055  -0.001961   0.001353  -0.001160
    40  H    0.000160   0.003903   0.000019  -0.004759  -0.003675   0.000833
              31         32         33         34         35         36
     1  C    0.000248   0.000007  -0.016121   0.000420  -0.005199  -0.006675
     2  C   -0.000015   0.000000  -0.001565  -0.000092   0.001116   0.000527
     3  C   -0.000002   0.000000   0.000710   0.000550   0.000712   0.000229
     4  H    0.000000   0.000000   0.000399  -0.000103  -0.000565  -0.000028
     5  H    0.000000   0.000000  -0.000044   0.000058   0.000167   0.000013
     6  H   -0.000001   0.000000  -0.000004   0.000021   0.000122   0.000016
     7  C    0.000010   0.000000  -0.000338  -0.000284  -0.000074  -0.000538
     8  H   -0.000018   0.000000   0.000290  -0.000065  -0.000176   0.000026
     9  H    0.000003   0.000000   0.000040  -0.000094  -0.000232   0.000072
    10  H    0.000002   0.000000   0.000029  -0.000030   0.000000   0.000013
    11  C   -0.000151  -0.000011   0.017275   0.001362   0.004475   0.007240
    12  O    0.000010   0.000001   0.004450  -0.000049  -0.000832  -0.000536
    13  N   -0.000088  -0.000007  -0.014584  -0.000034   0.005077   0.000443
    14  H   -0.000011  -0.000001   0.002613   0.000045  -0.000129   0.000047
    15  H    0.000064   0.000001   0.000588  -0.000397  -0.000897   0.000082
    16  Cu  -0.000164  -0.000043  -0.050239  -0.001212   0.001004  -0.001183
    17  H    0.000046   0.000083   0.000119  -0.000001  -0.000010   0.000001
    18  H    0.000020   0.000006   0.000407   0.000000  -0.000014   0.000001
    19  H   -0.000007   0.000043   0.000882  -0.000002  -0.000036   0.000000
    20  C   -0.000083   0.000059   0.000251  -0.000010  -0.000076  -0.000001
    21  C    0.000121   0.000502  -0.000263  -0.000002  -0.000049   0.000009
    22  H    0.000008   0.000017   0.000372   0.000000  -0.000017  -0.000001
    23  C    0.000127  -0.000575  -0.001203   0.000006   0.000074  -0.000003
    24  H   -0.000004  -0.000035  -0.000093   0.000000   0.000006  -0.000001
    25  O    0.000534   0.000009   0.000303  -0.000007  -0.000061   0.000001
    26  C   -0.000031  -0.000226   0.006426   0.000065  -0.000174  -0.000271
    27  H    0.000004   0.000006   0.000050  -0.000001  -0.000006   0.000000
    28  N   -0.000038   0.000081  -0.021286   0.000018   0.000856   0.000164
    29  C   -0.000730   0.000161  -0.016254   0.000101   0.001466   0.000150
    30  O    0.000453   0.000011   0.005904  -0.000154  -0.001048   0.000021
    31  H   -0.000268   0.000003  -0.000043  -0.000002   0.000007   0.000003
    32  H    0.000003   0.000006   0.000003   0.000000   0.000000   0.000000
    33  Cl  -0.000043   0.000003   0.160430  -0.000338  -0.006743   0.000082
    34  H   -0.000002   0.000000  -0.000338  -0.000017  -0.000097  -0.000004
    35  H    0.000007   0.000000  -0.006743  -0.000097   0.001037  -0.000185
    36  O    0.000003   0.000000   0.000082  -0.000004  -0.000185  -0.000228
    37  H    0.000000   0.000000   0.000298   0.000001   0.000003   0.000483
    38  H   -0.000069  -0.000019   0.000640   0.000001  -0.000002  -0.000005
    39  H   -0.000018  -0.000023  -0.004127   0.000018   0.000361   0.000009
    40  H   -0.000023   0.000010   0.002601  -0.000009  -0.000165   0.000078
              37         38         39         40
     1  C    0.005848   0.000083   0.003028   0.001917
     2  C   -0.000813   0.000004  -0.000138  -0.000235
     3  C   -0.000318   0.000001  -0.000045  -0.000012
     4  H    0.000068   0.000001  -0.000010   0.000011
     5  H   -0.000026   0.000000   0.000001  -0.000002
     6  H   -0.000024  -0.000001   0.000000   0.000000
     7  C    0.000441  -0.000017   0.000059   0.000072
     8  H   -0.000006   0.000007  -0.000027   0.000012
     9  H   -0.000022   0.000008  -0.000002  -0.000009
    10  H    0.000014  -0.000003  -0.000003   0.000004
    11  C   -0.005845   0.000045  -0.002842  -0.002205
    12  O    0.000463   0.000061  -0.000168   0.000423
    13  N   -0.000624  -0.000229  -0.000071  -0.000720
    14  H   -0.000030   0.000011  -0.000222   0.000025
    15  H    0.000029   0.000018  -0.000061  -0.000018
    16  Cu   0.000664  -0.000626   0.003547   0.002222
    17  H    0.000001   0.000011  -0.000330   0.000039
    18  H    0.000000   0.000032  -0.000291   0.000051
    19  H    0.000002   0.000071  -0.000409   0.000161
    20  C    0.000012   0.000290   0.001079   0.000475
    21  C    0.000009  -0.000968  -0.001642  -0.000662
    22  H    0.000006   0.000055   0.000001   0.000395
    23  C   -0.000014  -0.000390   0.001775  -0.000410
    24  H   -0.000002   0.000018   0.000102  -0.000093
    25  O    0.000009   0.000030  -0.000266   0.000160
    26  C    0.000149   0.005577   0.002854   0.003903
    27  H    0.000000   0.000056  -0.000055   0.000019
    28  N   -0.000296  -0.001183  -0.001961  -0.004759
    29  C   -0.000156  -0.004110   0.001353  -0.003675
    30  O    0.000113   0.000042  -0.001160   0.000833
    31  H    0.000000  -0.000069  -0.000018  -0.000023
    32  H    0.000000  -0.000019  -0.000023   0.000010
    33  Cl   0.000298   0.000640  -0.004127   0.002601
    34  H    0.000001   0.000001   0.000018  -0.000009
    35  H    0.000003  -0.000002   0.000361  -0.000165
    36  O    0.000483  -0.000005   0.000009   0.000078
    37  H   -0.000462   0.000001  -0.000048  -0.000048
    38  H    0.000001   0.000239  -0.000187   0.000169
    39  H   -0.000048  -0.000187  -0.002733  -0.000895
    40  H   -0.000048   0.000169  -0.000895  -0.002922
 Mulliken charges and spin densities:
               1          2
     1  C   -0.945414  -0.003553
     2  C    0.448313   0.002448
     3  C   -0.765336   0.000922
     4  H    0.151096  -0.000020
     5  H    0.166691   0.000175
     6  H    0.172897   0.000004
     7  C   -0.620319  -0.000095
     8  H    0.125238   0.000015
     9  H    0.173787  -0.000066
    10  H    0.192001   0.000036
    11  C    0.379952  -0.005270
    12  O   -0.277579   0.002420
    13  N    0.205107   0.079720
    14  H    0.307230  -0.003345
    15  H    0.320471  -0.002232
    16  Cu  -0.039721   0.762584
    17  H    0.242613   0.000555
    18  H    0.178929  -0.000148
    19  H    0.163316   0.000086
    20  C   -0.599073   0.000145
    21  C    0.204745   0.004421
    22  H    0.172228   0.000296
    23  C   -0.651408  -0.000726
    24  H    0.154460  -0.000191
    25  O   -0.162101   0.000456
    26  C   -1.042654  -0.010286
    27  H    0.192799   0.000078
    28  N    0.189499   0.072420
    29  C    0.744573   0.007448
    30  O   -0.199483   0.027702
    31  H    0.377856  -0.000102
    32  H    0.177274   0.000070
    33  Cl  -0.728515   0.071917
    34  H    0.216318  -0.000339
    35  H    0.259513  -0.000306
    36  O   -0.170304   0.000050
    37  H    0.368047  -0.000120
    38  H    0.319478  -0.000338
    39  H    0.243501  -0.003547
    40  H    0.353976  -0.003283
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.685901  -0.003860
     2  C    0.664631   0.002109
     3  C   -0.274652   0.001080
     7  C   -0.129294  -0.000109
    11  C    0.379952  -0.005270
    12  O   -0.277579   0.002420
    13  N    0.832808   0.074143
    16  Cu  -0.039721   0.762584
    20  C   -0.064028   0.000160
    21  C    0.447358   0.004977
    23  C   -0.147446  -0.000551
    25  O    0.215755   0.000354
    26  C   -0.723177  -0.010624
    28  N    0.786975   0.065590
    29  C    0.744573   0.007448
    30  O   -0.199483   0.027702
    33  Cl  -0.728515   0.071917
    36  O    0.197743  -0.000069
 APT charges:
               1
     1  C    0.232469
     2  C    0.187969
     3  C    0.047364
     4  H   -0.024826
     5  H   -0.022313
     6  H    0.011786
     7  C    0.024232
     8  H   -0.028640
     9  H   -0.005344
    10  H   -0.007689
    11  C    1.567487
    12  O   -1.184275
    13  N   -0.695531
    14  H    0.251479
    15  H    0.248577
    16  Cu   1.830159
    17  H   -0.031638
    18  H   -0.018974
    19  H   -0.020138
    20  C    0.021735
    21  C    0.179797
    22  H   -0.015710
    23  C    0.051469
    24  H   -0.020908
    25  O   -0.977044
    26  C    0.220779
    27  H   -0.000377
    28  N   -0.694112
    29  C    1.632853
    30  O   -1.241847
    31  H    0.436611
    32  H   -0.014327
    33  Cl  -0.915015
    34  H   -0.057412
    35  H    0.031573
    36  O   -0.958317
    37  H    0.417656
    38  H    0.024588
    39  H    0.261772
    40  H    0.254080
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.264042
     2  C    0.130557
     3  C    0.012011
     7  C   -0.017441
    11  C    1.567487
    12  O   -1.184275
    13  N   -0.195475
    16  Cu   1.830159
    20  C   -0.017754
    21  C    0.148159
    23  C    0.000523
    25  O   -0.540432
    26  C    0.245367
    28  N   -0.178259
    29  C    1.632853
    30  O   -1.241847
    33  Cl  -0.915015
    36  O   -0.540661
 Electronic spatial extent (au):  <R**2>=           7015.4056
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.1763    Y=             -8.6665    Z=              0.6767  Tot=              8.9612
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -70.6779   YY=           -128.1310   ZZ=           -104.5969
   XY=             -0.8509   XZ=             -3.6520   YZ=              7.9994
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.4573   YY=            -26.9958   ZZ=             -3.4616
   XY=             -0.8509   XZ=             -3.6520   YZ=              7.9994
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -42.9370  YYY=           -105.3175  ZZZ=             25.3809  XYY=            -20.7093
  XXY=             -8.8284  XXZ=             -1.6074  XZZ=             22.0004  YZZ=             -6.6009
  YYZ=             -2.9459  XYZ=             -6.4846
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6212.3844 YYYY=          -1569.5176 ZZZZ=           -596.4640 XXXY=            -25.4838
 XXXZ=            -48.0128 YYYX=             71.5226 YYYZ=            102.6430 ZZZX=             90.8628
 ZZZY=              7.7403 XXYY=          -1347.8099 XXZZ=          -1154.5232 YYZZ=           -375.6237
 XXYZ=             17.0937 YYXZ=             25.7477 ZZXY=             14.3294
 N-N= 2.155921341997D+03 E-N=-1.118617450701D+04  KE= 2.900718227996D+03
  Exact polarizability: 240.005   2.729 213.648  -6.791   0.817 196.063
 Approx polarizability: 200.352   4.673 188.717  -4.944  -0.652 179.711
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00231      -2.59406      -0.92563      -0.86529
     2  C(13)              0.00221       2.48322       0.88608       0.82831
     3  C(13)              0.00050       0.55654       0.19859       0.18564
     4  H(1)               0.00000       0.01185       0.00423       0.00395
     5  H(1)               0.00005       0.20837       0.07435       0.06951
     6  H(1)               0.00000      -0.01434      -0.00512      -0.00478
     7  C(13)             -0.00009      -0.09649      -0.03443      -0.03219
     8  H(1)              -0.00001      -0.03775      -0.01347      -0.01259
     9  H(1)               0.00000      -0.00683      -0.00244      -0.00228
    10  H(1)               0.00000       0.01827       0.00652       0.00609
    11  C(13)              0.00014       0.15374       0.05486       0.05128
    12  O(17)              0.00177      -1.07491      -0.38355      -0.35855
    13  N(14)              0.07235      23.37736       8.34162       7.79785
    14  H(1)              -0.00149      -6.65886      -2.37605      -2.22116
    15  H(1)              -0.00102      -4.57640      -1.63297      -1.52652
    16  Cu(63)            -0.26292    -311.85026    -111.27592    -104.02205
    17  H(1)               0.00025       1.10810       0.39540       0.36962
    18  H(1)               0.00000       0.01148       0.00410       0.00383
    19  H(1)               0.00000       0.00171       0.00061       0.00057
    20  C(13)             -0.00008      -0.08913      -0.03180      -0.02973
    21  C(13)              0.00081       0.91267       0.32566       0.30444
    22  H(1)               0.00001       0.03119       0.01113       0.01040
    23  C(13)              0.00040       0.44704       0.15951       0.14912
    24  H(1)              -0.00001      -0.02512      -0.00896      -0.00838
    25  O(17)             -0.00036       0.21832       0.07790       0.07283
    26  C(13)             -0.00218      -2.44519      -0.87251      -0.81563
    27  H(1)               0.00002       0.09418       0.03361       0.03142
    28  N(14)              0.06938      22.41834       7.99942       7.47795
    29  C(13)             -0.00244      -2.74614      -0.97989      -0.91601
    30  O(17)              0.05696     -34.52647     -12.31990     -11.51679
    31  H(1)               0.00002       0.09757       0.03482       0.03255
    32  H(1)               0.00000       0.00637       0.00227       0.00213
    33  Cl(35)             0.05200      22.79884       8.13519       7.60488
    34  H(1)               0.00009       0.40927       0.14604       0.13652
    35  H(1)               0.00005       0.22077       0.07878       0.07364
    36  O(17)             -0.00034       0.20448       0.07296       0.06821
    37  H(1)               0.00001       0.05657       0.02019       0.01887
    38  H(1)               0.00003       0.14189       0.05063       0.04733
    39  H(1)              -0.00147      -6.57493      -2.34610      -2.19316
    40  H(1)              -0.00137      -6.11637      -2.18247      -2.04020
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010529     -0.005832     -0.004697
     2   Atom        0.004899     -0.001858     -0.003041
     3   Atom        0.002468     -0.001234     -0.001234
     4   Atom        0.001676     -0.000750     -0.000926
     5   Atom        0.001142     -0.000533     -0.000609
     6   Atom        0.001337     -0.000797     -0.000540
     7   Atom        0.001320      0.000098     -0.001418
     8   Atom        0.000643      0.001255     -0.001898
     9   Atom        0.000919      0.000006     -0.000925
    10   Atom        0.000765      0.000052     -0.000817
    11   Atom        0.004886     -0.006350      0.001464
    12   Atom        0.001503     -0.012426      0.010923
    13   Atom        0.102572     -0.059052     -0.043520
    14   Atom        0.002420     -0.009018      0.006598
    15   Atom        0.000959      0.007509     -0.008468
    16   Atom        1.816853      0.795518     -2.612371
    17   Atom        0.001676     -0.000368     -0.001308
    18   Atom        0.002217     -0.001268     -0.000949
    19   Atom        0.003277     -0.001928     -0.001349
    20   Atom        0.002909     -0.001547     -0.001361
    21   Atom        0.004981     -0.002195     -0.002786
    22   Atom        0.002407     -0.001194     -0.001213
    23   Atom        0.002297     -0.001316     -0.000981
    24   Atom        0.001223     -0.001047     -0.000176
    25   Atom        0.003764      0.002681     -0.006445
    26   Atom        0.004241      0.001900     -0.006140
    27   Atom        0.001554     -0.000817     -0.000737
    28   Atom        0.124346     -0.079010     -0.045336
    29   Atom        0.003073      0.003353     -0.006426
    30   Atom       -0.054134      0.124054     -0.069920
    31   Atom       -0.000985      0.003161     -0.002175
    32   Atom        0.001334     -0.000702     -0.000631
    33   Atom       -0.233921      0.460443     -0.226522
    34   Atom        0.002810     -0.001745     -0.001066
    35   Atom        0.007043     -0.002996     -0.004047
    36   Atom        0.002157     -0.002380      0.000223
    37   Atom        0.000408     -0.001435      0.001027
    38   Atom        0.000858     -0.000914      0.000056
    39   Atom        0.014353     -0.005490     -0.008864
    40   Atom        0.001073     -0.008560      0.007487
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001736      0.002498     -0.000188
     2   Atom       -0.003512      0.000463     -0.000332
     3   Atom        0.000012      0.000637      0.000062
     4   Atom        0.000254      0.000080      0.000013
     5   Atom       -0.000352     -0.000026      0.000045
     6   Atom       -0.000287      0.000625     -0.000068
     7   Atom       -0.001893      0.000174     -0.000134
     8   Atom       -0.002692     -0.000213      0.000100
     9   Atom       -0.001546      0.000689     -0.000582
    10   Atom       -0.001113     -0.000072      0.000045
    11   Atom       -0.001884      0.005865     -0.001781
    12   Atom       -0.003405      0.019913     -0.004769
    13   Atom       -0.071779     -0.091245      0.034215
    14   Atom       -0.000125     -0.014921     -0.005651
    15   Atom       -0.008344     -0.008536      0.010041
    16   Atom       -0.162714     -2.599257      0.704136
    17   Atom        0.001394     -0.000501     -0.000293
    18   Atom        0.001265      0.001653      0.000578
    19   Atom       -0.000517      0.001622     -0.000176
    20   Atom        0.000603      0.001028      0.000192
    21   Atom        0.002535     -0.000005      0.000247
    22   Atom       -0.000864     -0.001293      0.000309
    23   Atom        0.000275     -0.001341     -0.000140
    24   Atom        0.000267     -0.001456     -0.000154
    25   Atom        0.010611     -0.008290     -0.002991
    26   Atom        0.007169     -0.004080     -0.000377
    27   Atom        0.000310      0.000523      0.000061
    28   Atom       -0.024790     -0.085844      0.010082
    29   Atom        0.007852     -0.008317      0.003844
    30   Atom        0.083485      0.026029      0.046199
    31   Atom        0.002112      0.000041      0.000818
    32   Atom        0.000047     -0.000507     -0.000006
    33   Atom        0.070827     -0.008709     -0.095932
    34   Atom       -0.001261     -0.001582      0.000469
    35   Atom        0.002705      0.000785      0.000644
    36   Atom       -0.000245      0.002306     -0.000410
    37   Atom       -0.000380      0.002180     -0.000421
    38   Atom        0.003031     -0.004136     -0.003099
    39   Atom       -0.012093      0.000909     -0.004266
    40   Atom       -0.003752     -0.011213      0.009843
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0060    -0.808    -0.288    -0.269  0.1155  0.9903 -0.0771
     1 C(13)  Bbb    -0.0051    -0.683    -0.244    -0.228 -0.1471  0.0938  0.9847
              Bcc     0.0111     1.491     0.532     0.497  0.9824 -0.1024  0.1565
 
              Baa    -0.0034    -0.456    -0.163    -0.152  0.3474  0.8678  0.3553
     2 C(13)  Bbb    -0.0030    -0.406    -0.145    -0.135 -0.1900 -0.3059  0.9329
              Bcc     0.0064     0.862     0.308     0.288  0.9182 -0.3917  0.0586
 
              Baa    -0.0014    -0.183    -0.065    -0.061 -0.1482 -0.4100  0.9000
     3 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054 -0.0729  0.9121  0.4035
              Bcc     0.0026     0.346     0.123     0.115  0.9863  0.0058  0.1651
 
              Baa    -0.0009    -0.496    -0.177    -0.165 -0.0277 -0.0316  0.9991
     4 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.1038  0.9942  0.0286
              Bcc     0.0017     0.910     0.325     0.303  0.9942  0.1030  0.0308
 
              Baa    -0.0006    -0.345    -0.123    -0.115 -0.1223 -0.6739  0.7286
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.1568  0.7118  0.6847
              Bcc     0.0012     0.648     0.231     0.216  0.9800 -0.1980 -0.0186
 
              Baa    -0.0008    -0.446    -0.159    -0.149  0.1646  0.9786 -0.1237
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.2649  0.1647  0.9501
              Bcc     0.0016     0.834     0.297     0.278  0.9501 -0.1236  0.2863
 
              Baa    -0.0014    -0.192    -0.068    -0.064 -0.0197  0.0631  0.9978
     7 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.5899  0.8066 -0.0393
              Bcc     0.0027     0.364     0.130     0.121  0.8073 -0.5878  0.0532
 
              Baa    -0.0020    -1.041    -0.371    -0.347  0.3491  0.2653  0.8988
     8 H(1)   Bbb    -0.0017    -0.916    -0.327    -0.305  0.6592  0.6121 -0.4367
              Bcc     0.0037     1.956     0.698     0.653 -0.6660  0.7449  0.0388
 
              Baa    -0.0012    -0.649    -0.231    -0.216  0.2037  0.6192  0.7583
     9 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.197  0.6054  0.5290 -0.5946
              Bcc     0.0023     1.240     0.443     0.414  0.7694 -0.5802  0.2672
 
              Baa    -0.0008    -0.438    -0.156    -0.146  0.0871  0.0596  0.9944
    10 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.135  0.5836  0.8059 -0.0994
              Bcc     0.0016     0.843     0.301     0.281  0.8073 -0.5890 -0.0355
 
              Baa    -0.0068    -0.911    -0.325    -0.304  0.0811  0.9846  0.1550
    11 C(13)  Bbb    -0.0029    -0.391    -0.139    -0.130 -0.6107 -0.0738  0.7884
              Bcc     0.0097     1.301     0.464     0.434  0.7877 -0.1586  0.5953
 
              Baa    -0.0143     1.037     0.370     0.346  0.7335 -0.2606 -0.6277
    12 O(17)  Bbb    -0.0132     0.956     0.341     0.319  0.2934  0.9545 -0.0535
              Bcc     0.0275    -1.992    -0.711    -0.665  0.6131 -0.1449  0.7766
 
              Baa    -0.0874    -3.371    -1.203    -1.124  0.4808  0.1823  0.8577
    13 N(14)  Bbb    -0.0862    -3.324    -1.186    -1.109  0.2028  0.9285 -0.3110
              Bcc     0.1736     6.695     2.389     2.233  0.8531 -0.3234 -0.4095
 
              Baa    -0.0139    -7.408    -2.644    -2.471  0.5120  0.6564  0.5541
    14 H(1)   Bbb    -0.0063    -3.361    -1.199    -1.121 -0.5775  0.7406 -0.3436
              Bcc     0.0202    10.769     3.843     3.592 -0.6359 -0.1440  0.7582
 
              Baa    -0.0148    -7.895    -2.817    -2.633  0.3399 -0.2774  0.8986
    15 H(1)   Bbb    -0.0046    -2.447    -0.873    -0.816  0.7771  0.6210 -0.1023
              Bcc     0.0194    10.342     3.690     3.450 -0.5297  0.7331  0.4266
 
              Baa    -3.8827  -549.714  -196.152  -183.365  0.4090 -0.1219  0.9044
    16 Cu(63) Bbb     0.7789   110.278    39.350    36.785  0.2257  0.9738  0.0292
              Bcc     3.1038   439.436   156.802   146.580  0.8842 -0.1922 -0.4257
 
              Baa    -0.0014    -0.747    -0.267    -0.249  0.0871  0.1611  0.9831
    17 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.191 -0.4650  0.8793 -0.1029
              Bcc     0.0025     1.318     0.470     0.440  0.8810  0.4482 -0.1515
 
              Baa    -0.0017    -0.912    -0.325    -0.304 -0.0139  0.8098 -0.5866
    18 H(1)   Bbb    -0.0016    -0.872    -0.311    -0.291 -0.4753  0.5108  0.7164
              Bcc     0.0033     1.783     0.636     0.595  0.8797  0.2887  0.3778
 
              Baa    -0.0020    -1.057    -0.377    -0.353  0.0594  0.9906  0.1231
    19 H(1)   Bbb    -0.0019    -0.993    -0.354    -0.331 -0.3087 -0.0990  0.9460
              Bcc     0.0038     2.049     0.731     0.684  0.9493 -0.0942  0.2999
 
              Baa    -0.0017    -0.224    -0.080    -0.075  0.0276  0.8035 -0.5947
    20 C(13)  Bbb    -0.0016    -0.209    -0.075    -0.070 -0.2562  0.5807  0.7728
              Bcc     0.0032     0.433     0.154     0.144  0.9662  0.1311  0.2219
 
              Baa    -0.0032    -0.423    -0.151    -0.141 -0.2502  0.8017 -0.5428
    21 C(13)  Bbb    -0.0026    -0.353    -0.126    -0.118 -0.1710  0.5152  0.8398
              Bcc     0.0058     0.777     0.277     0.259  0.9530  0.3030  0.0081
 
              Baa    -0.0016    -0.871    -0.311    -0.290  0.2786 -0.1235  0.9524
    22 H(1)   Bbb    -0.0014    -0.742    -0.265    -0.247  0.2395  0.9693  0.0557
              Bcc     0.0030     1.612     0.575     0.538  0.9301 -0.2126 -0.2996
 
              Baa    -0.0015    -0.197    -0.070    -0.066  0.3026  0.2857  0.9093
    23 C(13)  Bbb    -0.0013    -0.178    -0.064    -0.059 -0.1634  0.9555 -0.2458
              Bcc     0.0028     0.376     0.134     0.125  0.9390  0.0742 -0.3358
 
              Baa    -0.0011    -0.586    -0.209    -0.196  0.5080 -0.4661  0.7243
    24 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.1779  0.8796  0.4412
              Bcc     0.0022     1.157     0.413     0.386  0.8427  0.0953 -0.5298
 
              Baa    -0.0118     0.855     0.305     0.285  0.5911 -0.2762  0.7578
    25 O(17)  Bbb    -0.0049     0.355     0.127     0.118 -0.3715  0.7407  0.5597
              Bcc     0.0167    -1.210    -0.432    -0.404  0.7159  0.6124 -0.3352
 
              Baa    -0.0082    -1.094    -0.390    -0.365  0.4447 -0.2854  0.8490
    26 C(13)  Bbb    -0.0029    -0.383    -0.137    -0.128 -0.4634  0.7379  0.4907
              Bcc     0.0110     1.477     0.527     0.493  0.7665  0.6117 -0.1958
 
              Baa    -0.0009    -0.459    -0.164    -0.153 -0.2185  0.8268  0.5183
    27 H(1)   Bbb    -0.0008    -0.452    -0.161    -0.151 -0.1095 -0.5486  0.8289
              Bcc     0.0017     0.911     0.325     0.304  0.9697  0.1243  0.2104
 
              Baa    -0.0820    -3.164    -1.129    -1.055  0.2057  0.9538  0.2191
    28 N(14)  Bbb    -0.0811    -3.128    -1.116    -1.044  0.3412 -0.2797  0.8974
              Bcc     0.1632     6.293     2.245     2.099  0.9172 -0.1098 -0.3830
 
              Baa    -0.0144    -1.934    -0.690    -0.645  0.5335 -0.3973  0.7467
    29 C(13)  Bbb     0.0027     0.356     0.127     0.119 -0.3688  0.6852  0.6281
              Bcc     0.0118     1.579     0.563     0.527  0.7611  0.6105 -0.2190
 
              Baa    -0.0919     6.651     2.373     2.219  0.8128 -0.1969 -0.5482
    30 O(17)  Bbb    -0.0767     5.551     1.981     1.852  0.4543 -0.3749  0.8082
              Bcc     0.1686   -12.202    -4.354    -4.070  0.3647  0.9059  0.2152
 
              Baa    -0.0024    -1.286    -0.459    -0.429  0.3796 -0.2736  0.8837
    31 H(1)   Bbb    -0.0017    -0.923    -0.329    -0.308  0.8440 -0.2888 -0.4520
              Bcc     0.0041     2.209     0.788     0.737  0.3789  0.9174  0.1213
 
              Baa    -0.0008    -0.403    -0.144    -0.134  0.2366 -0.0968  0.9668
    32 H(1)   Bbb    -0.0007    -0.375    -0.134    -0.125  0.0019  0.9951  0.0991
              Bcc     0.0015     0.778     0.277     0.259  0.9716  0.0216 -0.2357
 
              Baa    -0.2416   -12.642    -4.511    -4.217  0.8829 -0.1499 -0.4451
    33 Cl(35) Bbb    -0.2392   -12.517    -4.466    -4.175  0.4590  0.0749  0.8853
              Bcc     0.4807    25.159     8.977     8.392  0.0994  0.9859 -0.1349
 
              Baa    -0.0021    -1.108    -0.395    -0.370  0.2119  0.9701 -0.1185
    34 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.3453  0.0391  0.9377
              Bcc     0.0037     1.977     0.706     0.660  0.9142 -0.2396 -0.3267
 
              Baa    -0.0044    -2.338    -0.834    -0.780  0.0653 -0.5224  0.8502
    35 H(1)   Bbb    -0.0034    -1.822    -0.650    -0.608 -0.2502  0.8162  0.5207
              Bcc     0.0078     4.160     1.484     1.388  0.9660  0.2467  0.0774
 
              Baa    -0.0024     0.177     0.063     0.059 -0.0411  0.9816  0.1863
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.5577 -0.1773  0.8109
              Bcc     0.0037    -0.269    -0.096    -0.090  0.8290 -0.0706  0.5547
 
              Baa    -0.0015    -0.807    -0.288    -0.269  0.3620  0.9186 -0.1584
    37 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.263  0.6678 -0.3741 -0.6435
              Bcc     0.0030     1.597     0.570     0.533  0.6504 -0.1272  0.7489
 
              Baa    -0.0038    -2.027    -0.723    -0.676  0.4789  0.3579  0.8016
    38 H(1)   Bbb    -0.0032    -1.700    -0.607    -0.567 -0.5994  0.8005  0.0006
              Bcc     0.0070     3.727     1.330     1.243  0.6414  0.4807 -0.5979
 
              Baa    -0.0138    -7.347    -2.622    -2.451  0.3018  0.7464  0.5932
    39 H(1)   Bbb    -0.0065    -3.493    -1.246    -1.165 -0.3263 -0.5038  0.7999
              Bcc     0.0203    10.840     3.868     3.616  0.8958 -0.4349  0.0915
 
              Baa    -0.0135    -7.180    -2.562    -2.395 -0.1532  0.8602 -0.4863
    40 H(1)   Bbb    -0.0062    -3.287    -1.173    -1.096  0.8302  0.3790  0.4088
              Bcc     0.0196    10.467     3.735     3.491 -0.5360  0.3411  0.7722
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Aug  4 14:15:41 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-8.56216524D-01-3.40968323D+00 2.66222242D-01
 Polarizability= 2.40004590D+02 2.72903538D+00 2.13648310D+02
                -6.79107116D+00 8.16918723D-01 1.96062831D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -7.2266    0.0013    0.0021    0.0026    8.0203   16.0413
 Low frequencies ---   19.4459   26.3067   32.6358
 Diagonal vibrational polarizability:
      313.2480624     109.8218421     310.8862302
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     18.9027                26.2647                32.4037
 Red. masses --      4.5090                 4.2773                 5.2040
 Frc consts  --      0.0009                 0.0017                 0.0032
 IR Inten    --      0.7340                 1.3471                 0.3366
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.04    -0.02   0.00  -0.01    -0.03  -0.01   0.03
     2   6     0.03   0.02   0.08     0.06   0.10  -0.02     0.02   0.08  -0.01
     3   6     0.00   0.05   0.13     0.02   0.25  -0.07    -0.02   0.10   0.07
     4   1    -0.01   0.05   0.13    -0.09   0.25  -0.12    -0.07   0.13   0.16
     5   1     0.03   0.07   0.16     0.06   0.31  -0.06     0.02   0.17   0.05
     6   1    -0.04   0.06   0.13     0.05   0.31  -0.07    -0.05   0.02   0.06
     7   6     0.06   0.02   0.08     0.21   0.09   0.03     0.09   0.04  -0.14
     8   1     0.08   0.00   0.05     0.23   0.00   0.09     0.11   0.03  -0.19
     9   1     0.03   0.01   0.08     0.29   0.12   0.03     0.08  -0.06  -0.15
    10   1     0.08   0.03   0.10     0.25   0.16   0.00     0.12   0.11  -0.18
    11   6    -0.05  -0.02   0.02     0.01  -0.03   0.00    -0.07  -0.14   0.01
    12   8    -0.06  -0.03  -0.02     0.02  -0.07   0.01    -0.08  -0.11  -0.04
    13   7     0.04  -0.02   0.00    -0.02  -0.09   0.01     0.00   0.03  -0.01
    14   1     0.07  -0.03   0.00    -0.04  -0.13  -0.02     0.04   0.05   0.01
    15   1     0.05  -0.02   0.01     0.01  -0.11   0.06     0.00   0.04  -0.05
    16  29     0.01   0.00  -0.06    -0.01  -0.07   0.02    -0.01   0.04  -0.05
    17   1     0.04  -0.02   0.13    -0.09   0.10  -0.04     0.04   0.00   0.11
    18   1    -0.18   0.08   0.11    -0.02   0.10  -0.03     0.02  -0.18   0.05
    19   1    -0.18   0.05   0.19     0.05   0.10  -0.01    -0.01  -0.14  -0.09
    20   6    -0.13   0.03   0.18     0.00   0.12  -0.03     0.01  -0.13  -0.01
    21   6     0.02  -0.01   0.13    -0.04   0.09  -0.03     0.02   0.00   0.03
    22   1     0.07  -0.05   0.23     0.04   0.09  -0.01    -0.03   0.06  -0.13
    23   6     0.10  -0.06   0.23    -0.02   0.11  -0.03     0.00   0.06  -0.05
    24   1     0.21  -0.08   0.20    -0.06   0.09  -0.03     0.00   0.15  -0.02
    25   8    -0.04   0.03  -0.13    -0.13   0.02  -0.02     0.08  -0.02   0.22
    26   6     0.04   0.00  -0.02    -0.05   0.01   0.00     0.02   0.06   0.03
    27   1    -0.15   0.01   0.28     0.00   0.17  -0.05     0.01  -0.16   0.00
    28   7     0.02   0.00  -0.05     0.01  -0.02   0.03    -0.01   0.06  -0.06
    29   6    -0.01   0.02  -0.10    -0.08  -0.01   0.00     0.04   0.01   0.10
    30   8    -0.02   0.02  -0.12    -0.06  -0.05   0.02     0.01   0.02   0.04
    31   1    -0.07   0.05  -0.17    -0.15   0.00  -0.02     0.09  -0.04   0.26
    32   1     0.09  -0.07   0.34    -0.02   0.16  -0.05     0.00   0.03  -0.04
    33  17     0.02  -0.01  -0.09     0.04  -0.08   0.01     0.03   0.03  -0.02
    34   1     0.07   0.02   0.08     0.01   0.08  -0.02     0.04   0.17   0.00
    35   1    -0.02   0.00   0.06    -0.11   0.02  -0.01    -0.07   0.01   0.13
    36   8    -0.09  -0.03   0.06     0.02  -0.01  -0.01    -0.10  -0.28   0.03
    37   1    -0.12  -0.04   0.04     0.04  -0.03  -0.01    -0.13  -0.34   0.01
    38   1     0.15  -0.02  -0.03    -0.09  -0.01   0.00     0.03   0.13   0.05
    39   1     0.01  -0.02  -0.06     0.03   0.02   0.05    -0.03   0.01  -0.11
    40   1     0.02   0.02  -0.06     0.03  -0.04   0.04    -0.02   0.13  -0.10
                      4                      5                      6
                      A                      A                      A
 Frequencies --     39.7038                65.2574                77.5019
 Red. masses --      6.7748                 5.0285                 3.0246
 Frc consts  --      0.0063                 0.0126                 0.0107
 IR Inten    --     19.8282                 0.7376                 3.9703
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.05     0.04  -0.02   0.03     0.03   0.05   0.00
     2   6    -0.02  -0.03   0.00     0.03  -0.01  -0.03     0.03   0.05   0.00
     3   6    -0.02   0.02  -0.05     0.05   0.00  -0.09     0.02  -0.05   0.12
     4   1    -0.02   0.00  -0.13     0.03   0.00  -0.10     0.05  -0.02   0.27
     5   1    -0.02  -0.01  -0.01     0.03   0.01  -0.13     0.02   0.00   0.07
     6   1    -0.01   0.10  -0.04     0.10   0.00  -0.09    -0.02  -0.20   0.11
     7   6    -0.01   0.00   0.10     0.06  -0.02  -0.03    -0.04   0.03  -0.14
     8   1    -0.01  -0.04   0.14     0.04  -0.02   0.02    -0.01   0.08  -0.25
     9   1     0.01   0.07   0.12     0.13  -0.03  -0.04    -0.14  -0.06  -0.15
    10   1    -0.01  -0.03   0.13     0.04   0.00  -0.09    -0.02   0.04  -0.11
    11   6    -0.01   0.04  -0.04     0.08  -0.01   0.05     0.02   0.03   0.00
    12   8    -0.01  -0.03  -0.03     0.08   0.13   0.09     0.02  -0.04  -0.02
    13   7    -0.02  -0.05  -0.04     0.00  -0.01   0.08     0.04   0.06  -0.01
    14   1    -0.02  -0.10  -0.07    -0.02  -0.03   0.06     0.02   0.12   0.02
    15   1    -0.03  -0.07   0.02    -0.02  -0.02   0.10     0.08   0.07  -0.07
    16  29    -0.02   0.00  -0.06     0.01   0.03   0.09     0.02  -0.04   0.01
    17   1     0.02  -0.05   0.15    -0.01  -0.05   0.10    -0.05   0.07   0.18
    18   1    -0.17  -0.21   0.05    -0.19  -0.17   0.02    -0.16  -0.27   0.08
    19   1    -0.21  -0.18  -0.07    -0.26  -0.15  -0.08     0.07  -0.19  -0.14
    20   6    -0.15  -0.18   0.03    -0.19  -0.16   0.00    -0.04  -0.12   0.01
    21   6    -0.04  -0.05   0.04    -0.07  -0.05   0.01     0.00   0.03   0.05
    22   1    -0.07   0.01  -0.10    -0.12  -0.01  -0.11     0.12   0.17  -0.20
    23   6    -0.01   0.01   0.01    -0.06  -0.01  -0.01     0.09   0.20  -0.04
    24   1     0.07   0.10   0.02     0.03   0.08   0.00     0.14   0.34  -0.01
    25   8     0.01   0.00   0.05    -0.06   0.06  -0.13    -0.08   0.01  -0.05
    26   6    -0.02   0.04  -0.05    -0.05   0.04  -0.07     0.00  -0.01   0.00
    27   1    -0.16  -0.24   0.10    -0.19  -0.23   0.08    -0.05  -0.02   0.08
    28   7    -0.07   0.05  -0.18    -0.10   0.06  -0.15     0.02  -0.02  -0.02
    29   6    -0.01   0.01  -0.01    -0.02   0.03  -0.04    -0.03  -0.02  -0.02
    30   8    -0.02   0.01  -0.03     0.04   0.01   0.09    -0.01  -0.05   0.00
    31   1     0.02  -0.02   0.09    -0.03   0.05  -0.09    -0.10  -0.01  -0.05
    32   1    -0.02  -0.06   0.09    -0.07  -0.09   0.07     0.08   0.22   0.04
    33  17     0.21   0.00   0.24    -0.01   0.01  -0.07    -0.06  -0.02   0.03
    34   1    -0.03  -0.10  -0.01    -0.03   0.00  -0.03     0.09   0.14   0.01
    35   1    -0.03  -0.01  -0.09     0.03  -0.02   0.03     0.03   0.05   0.02
    36   8    -0.01   0.17  -0.04     0.12  -0.16   0.01     0.01   0.09   0.01
    37   1     0.00   0.19  -0.04     0.14  -0.13   0.03     0.00   0.07   0.01
    38   1     0.06   0.12  -0.03     0.01   0.09  -0.06     0.03  -0.01   0.00
    39   1    -0.06  -0.05  -0.30    -0.04  -0.06  -0.32     0.04  -0.03  -0.04
    40   1    -0.14   0.18  -0.24    -0.26   0.18  -0.21     0.01   0.00  -0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --     87.3519               104.5575               111.0063
 Red. masses --      3.0068                 6.0432                12.2903
 Frc consts  --      0.0135                 0.0389                 0.0892
 IR Inten    --      2.9373                14.4189                 7.6492
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.00    -0.08   0.01   0.00    -0.01  -0.01  -0.03
     2   6    -0.02  -0.06   0.01    -0.07   0.04  -0.02     0.02   0.01   0.02
     3   6     0.00   0.04  -0.13    -0.08   0.03   0.02    -0.01   0.01   0.10
     4   1    -0.01  -0.01  -0.34    -0.11   0.06   0.12    -0.04   0.04   0.19
     5   1    -0.02  -0.05  -0.05    -0.07   0.09  -0.04     0.02   0.08   0.06
     6   1     0.03   0.24  -0.11    -0.07  -0.08   0.01    -0.03  -0.08   0.09
     7   6     0.03  -0.03   0.19    -0.06   0.02  -0.11     0.03  -0.01  -0.05
     8   1    -0.02  -0.07   0.33    -0.04   0.03  -0.16     0.07  -0.02  -0.13
     9   1     0.15   0.08   0.20    -0.09  -0.03  -0.12    -0.04  -0.05  -0.06
    10   1    -0.02  -0.06   0.16    -0.04   0.06  -0.11     0.08   0.03  -0.02
    11   6    -0.02  -0.04   0.00    -0.05   0.03   0.02    -0.02   0.16  -0.01
    12   8    -0.02  -0.02   0.00    -0.04   0.06   0.05    -0.05   0.70   0.04
    13   7    -0.01  -0.01   0.00    -0.09  -0.04   0.03     0.00  -0.07  -0.04
    14   1     0.01  -0.04  -0.01    -0.11  -0.07   0.01     0.00  -0.11  -0.06
    15   1    -0.05  -0.01   0.02    -0.10  -0.05   0.08     0.04  -0.09  -0.01
    16  29     0.00   0.03   0.00    -0.04   0.03   0.07    -0.02  -0.06  -0.09
    17   1     0.00   0.03   0.14     0.00  -0.04   0.10    -0.04   0.04   0.00
    18   1    -0.07  -0.27   0.06    -0.01  -0.30   0.06     0.00   0.01   0.01
    19   1     0.16  -0.19  -0.13     0.21  -0.23  -0.12     0.12   0.02   0.01
    20   6     0.04  -0.13   0.00     0.07  -0.17  -0.01     0.05   0.05   0.01
    21   6     0.04   0.00   0.03     0.02  -0.06   0.03     0.02   0.02   0.01
    22   1     0.10   0.11  -0.18    -0.01   0.02  -0.14     0.13   0.04   0.02
    23   6     0.09   0.13  -0.05     0.01   0.02  -0.05     0.07   0.05   0.02
    24   1     0.13   0.25  -0.02     0.01   0.12  -0.03     0.06   0.04   0.01
    25   8     0.03   0.00  -0.05     0.02   0.00  -0.11    -0.03  -0.06   0.03
    26   6     0.04  -0.03   0.02     0.02  -0.07   0.07     0.02  -0.05   0.01
    27   1     0.03  -0.01   0.04     0.07  -0.05  -0.01     0.05   0.13   0.01
    28   7     0.04  -0.02   0.06     0.01  -0.04   0.19     0.04  -0.07   0.02
    29   6     0.02   0.01  -0.04     0.00   0.01  -0.04    -0.02  -0.06   0.00
    30   8    -0.01   0.04  -0.09    -0.04   0.08  -0.09    -0.03  -0.07  -0.04
    31   1     0.01   0.03  -0.10     0.00   0.06  -0.20    -0.05  -0.07   0.02
    32   1     0.09   0.13   0.00     0.01  -0.01  -0.05     0.07   0.12   0.02
    33  17    -0.08   0.04   0.03     0.23  -0.03  -0.11     0.00  -0.02   0.15
    34   1    -0.09  -0.18   0.00    -0.06   0.10  -0.02     0.08   0.05   0.02
    35   1     0.01  -0.04   0.00    -0.12   0.02  -0.02    -0.03  -0.01  -0.10
    36   8    -0.02  -0.08   0.00    -0.03   0.04   0.00    -0.01  -0.29  -0.03
    37   1    -0.01  -0.08   0.00    -0.02   0.06   0.01    -0.02  -0.09  -0.02
    38   1     0.05  -0.07   0.01     0.00  -0.16   0.04     0.00  -0.07   0.01
    39   1     0.01   0.01   0.12    -0.04   0.04   0.32     0.00  -0.01   0.11
    40   1     0.07  -0.07   0.09     0.06  -0.17   0.26     0.15  -0.12   0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    128.7595               143.7244               158.7825
 Red. masses --      7.7787                 4.0063                 3.8499
 Frc consts  --      0.0760                 0.0488                 0.0572
 IR Inten    --      2.0496                 3.6131                 2.9950
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.07  -0.02     0.00   0.11   0.05     0.10   0.07  -0.03
     2   6    -0.08   0.03  -0.01    -0.06   0.06  -0.01     0.08   0.01   0.03
     3   6    -0.06   0.04  -0.07     0.00   0.00  -0.12     0.09  -0.04   0.05
     4   1    -0.01   0.00  -0.24     0.09  -0.04  -0.26     0.19  -0.07  -0.05
     5   1    -0.08  -0.07   0.03    -0.06  -0.13  -0.07     0.07  -0.15   0.15
     6   1    -0.08   0.21  -0.06     0.03   0.14  -0.10     0.03   0.07   0.06
     7   6    -0.13   0.06   0.09    -0.15   0.09   0.05     0.00   0.04   0.11
     8   1    -0.19   0.10   0.18    -0.25   0.18   0.19    -0.03   0.07   0.12
     9   1    -0.07   0.12   0.10    -0.02   0.11   0.05    -0.02   0.10   0.11
    10   1    -0.20  -0.01   0.07    -0.27  -0.01  -0.05    -0.04  -0.04   0.15
    11   6    -0.10   0.00  -0.04    -0.01   0.02   0.04     0.05   0.01  -0.06
    12   8    -0.10  -0.01  -0.07    -0.01   0.01   0.03     0.04   0.01  -0.10
    13   7    -0.01   0.13  -0.08     0.02   0.17   0.02     0.11   0.14  -0.08
    14   1    -0.02   0.25  -0.01    -0.04   0.34   0.11     0.08   0.28   0.01
    15   1     0.04   0.16  -0.21     0.12   0.21  -0.15     0.18   0.17  -0.22
    16  29     0.01  -0.01  -0.01     0.02  -0.05   0.05     0.01  -0.01  -0.02
    17   1     0.02   0.01   0.01    -0.04   0.03  -0.04     0.00  -0.05   0.05
    18   1     0.06   0.02   0.01    -0.07   0.09  -0.05     0.04  -0.12   0.06
    19   1     0.05   0.01   0.02    -0.05   0.08   0.02    -0.02  -0.10  -0.01
    20   6     0.05   0.01   0.02    -0.04   0.07  -0.01     0.00  -0.10   0.01
    21   6     0.04   0.00   0.01    -0.01   0.02  -0.03    -0.05  -0.03   0.04
    22   1     0.10   0.01   0.02     0.11   0.02   0.02    -0.24  -0.05  -0.02
    23   6     0.07   0.01   0.02     0.07   0.03   0.01    -0.18  -0.06  -0.03
    24   1     0.07   0.00   0.02     0.09   0.00   0.00    -0.24  -0.04  -0.01
    25   8    -0.11   0.04  -0.21     0.03  -0.09   0.12    -0.11   0.05   0.01
    26   6     0.04  -0.02   0.01     0.00  -0.02  -0.06    -0.05   0.01   0.09
    27   1     0.05   0.01   0.01    -0.05   0.08   0.02     0.01  -0.14  -0.04
    28   7     0.03  -0.02  -0.02     0.01  -0.03  -0.09    -0.01   0.00   0.12
    29   6     0.07  -0.06   0.08    -0.02  -0.05  -0.05    -0.08   0.04   0.04
    30   8     0.24  -0.19   0.39    -0.07  -0.04  -0.15    -0.10   0.04  -0.01
    31   1    -0.08   0.01  -0.14     0.02  -0.12   0.14    -0.14   0.07  -0.05
    32   1     0.07   0.05   0.02     0.06   0.09   0.05    -0.16  -0.14  -0.11
    33  17     0.08   0.00   0.00     0.05  -0.03  -0.04     0.03  -0.02  -0.01
    34   1    -0.10  -0.04  -0.01    -0.12   0.03  -0.01     0.12  -0.05   0.03
    35   1    -0.02   0.07   0.03     0.04   0.11   0.11     0.14   0.06   0.01
    36   8    -0.12  -0.07  -0.02    -0.01  -0.07   0.04     0.02  -0.08  -0.03
    37   1    -0.15  -0.13  -0.04    -0.01  -0.14   0.03    -0.01  -0.14  -0.05
    38   1     0.03   0.01   0.02     0.01   0.00  -0.06    -0.07  -0.02   0.08
    39   1     0.01  -0.03  -0.01     0.05  -0.08  -0.17    -0.02   0.06   0.19
    40   1     0.06  -0.02  -0.02    -0.08   0.03  -0.11     0.07  -0.06   0.15
                     13                     14                     15
                      A                      A                      A
 Frequencies --    169.6329               192.8902               204.4735
 Red. masses --      7.6995                 3.0269                 3.2449
 Frc consts  --      0.1305                 0.0664                 0.0799
 IR Inten    --     18.8278                 5.8914                 3.0683
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.07  -0.16    -0.03  -0.01   0.05     0.05  -0.05   0.05
     2   6     0.03  -0.06  -0.02    -0.04   0.01  -0.02     0.05  -0.05  -0.02
     3   6    -0.06   0.05   0.11    -0.02   0.01  -0.08     0.07  -0.05  -0.09
     4   1    -0.10   0.05   0.08    -0.01  -0.01  -0.14     0.17  -0.11  -0.29
     5   1     0.02   0.08   0.23    -0.04  -0.03  -0.08     0.04  -0.21   0.04
     6   1    -0.19   0.10   0.12     0.01   0.06  -0.08     0.03   0.15  -0.07
     7   6     0.07  -0.05   0.03    -0.02  -0.01  -0.07     0.14  -0.08  -0.11
     8   1     0.19  -0.14  -0.14    -0.08   0.03   0.04     0.03  -0.04   0.10
     9   1    -0.13   0.01   0.04     0.13  -0.06  -0.08     0.42  -0.17  -0.12
    10   1     0.21  -0.01   0.24    -0.09   0.00  -0.22     0.03  -0.03  -0.38
    11   6    -0.09   0.01  -0.18    -0.04   0.01   0.05    -0.03   0.01   0.04
    12   8    -0.11   0.08  -0.22    -0.05   0.03   0.04    -0.05   0.04  -0.05
    13   7    -0.02  -0.06  -0.15    -0.01  -0.03   0.03     0.05   0.03   0.02
    14   1    -0.08  -0.04  -0.15     0.00  -0.03   0.03     0.09   0.05   0.05
    15   1    -0.08  -0.06  -0.16     0.01  -0.03   0.04     0.03   0.04  -0.01
    16  29     0.12  -0.01   0.20     0.05  -0.03  -0.01     0.02   0.04   0.00
    17   1     0.02  -0.01  -0.02     0.15  -0.04   0.05    -0.08   0.00  -0.02
    18   1     0.02   0.05  -0.03     0.44   0.08   0.05    -0.19  -0.08  -0.01
    19   1    -0.12   0.03   0.01    -0.12   0.02   0.09     0.10  -0.04  -0.05
    20   6    -0.03   0.00  -0.01     0.15  -0.08   0.02    -0.06   0.01  -0.01
    21   6     0.00   0.00  -0.02     0.08  -0.02   0.05    -0.05  -0.01  -0.02
    22   1    -0.01  -0.01  -0.01    -0.06  -0.05   0.04     0.01  -0.01   0.01
    23   6     0.00  -0.02  -0.01    -0.05  -0.06  -0.01    -0.01   0.00   0.00
    24   1     0.01  -0.02  -0.01    -0.15  -0.08   0.00    -0.01  -0.01   0.00
    25   8     0.01  -0.01   0.04    -0.12   0.10   0.00    -0.05  -0.07   0.02
    26   6     0.01   0.02  -0.03     0.08   0.07   0.05    -0.04  -0.06  -0.01
    27   1    -0.03  -0.08  -0.01     0.19  -0.40  -0.13    -0.07   0.18   0.05
    28   7     0.01   0.01  -0.04     0.06   0.06  -0.06     0.00  -0.07   0.04
    29   6     0.00   0.00  -0.02    -0.02   0.04   0.01    -0.04  -0.06   0.01
    30   8    -0.02   0.00  -0.06    -0.04  -0.01  -0.07    -0.03  -0.07   0.02
    31   1     0.01  -0.02   0.06    -0.22   0.07  -0.07    -0.05  -0.08   0.04
    32   1     0.00  -0.03   0.00    -0.03  -0.09  -0.13    -0.02   0.03   0.02
    33  17    -0.02   0.04   0.00    -0.03   0.00   0.02     0.03   0.08  -0.01
    34   1     0.13  -0.10  -0.02    -0.10   0.04  -0.02    -0.02   0.01  -0.02
    35   1    -0.02  -0.07  -0.19    -0.04  -0.01   0.05     0.09  -0.06   0.08
    36   8    -0.17   0.01  -0.12    -0.06   0.04   0.07    -0.11   0.09   0.12
    37   1    -0.24   0.08  -0.14    -0.07   0.07   0.06    -0.20   0.16   0.09
    38   1     0.02   0.03  -0.03     0.14   0.12   0.06    -0.08  -0.08  -0.01
    39   1     0.11  -0.06  -0.21     0.07  -0.01  -0.15    -0.02  -0.02   0.10
    40   1    -0.17   0.11  -0.08     0.03   0.16  -0.11     0.03  -0.12   0.07
                     16                     17                     18
                      A                      A                      A
 Frequencies --    210.9559               231.9505               238.5446
 Red. masses --      4.7364                 1.3632                 1.3178
 Frc consts  --      0.1242                 0.0432                 0.0442
 IR Inten    --      1.5781                 7.8492                 0.9610
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.01    -0.02   0.00   0.01    -0.01   0.01  -0.03
     2   6     0.01   0.00  -0.02    -0.02   0.01   0.00     0.00   0.03   0.00
     3   6     0.03  -0.02  -0.05    -0.02   0.01  -0.02    -0.03   0.02   0.09
     4   1     0.14  -0.08  -0.28    -0.08   0.04   0.07     0.17  -0.09  -0.26
     5   1     0.00  -0.19   0.12    -0.02   0.09  -0.12    -0.02  -0.26   0.46
     6   1    -0.05   0.22  -0.02     0.04  -0.08  -0.03    -0.26   0.39   0.14
     7   6     0.02  -0.01  -0.07    -0.04   0.01   0.01    -0.04   0.03  -0.03
     8   1    -0.09   0.05   0.12    -0.02   0.01  -0.03    -0.19   0.13   0.20
     9   1     0.26  -0.08  -0.08    -0.09   0.03   0.01     0.23  -0.03  -0.04
    10   1    -0.10  -0.02  -0.30    -0.02   0.01   0.05    -0.21  -0.03  -0.28
    11   6    -0.05   0.02   0.01    -0.01   0.00   0.01     0.03   0.00  -0.02
    12   8    -0.06   0.05  -0.03    -0.01   0.00   0.02     0.03  -0.01   0.00
    13   7     0.04   0.01  -0.02    -0.01  -0.02   0.00    -0.02  -0.06   0.01
    14   1     0.03   0.09   0.02     0.00  -0.04  -0.01    -0.03  -0.15  -0.05
    15   1     0.09   0.03  -0.10     0.00  -0.03   0.03    -0.04  -0.09   0.11
    16  29    -0.01  -0.07   0.01     0.04  -0.01  -0.01     0.00   0.01   0.00
    17   1     0.02   0.02   0.01     0.04  -0.01  -0.04     0.01   0.00  -0.01
    18   1    -0.19  -0.05  -0.01    -0.36  -0.25   0.00    -0.04  -0.04   0.00
    19   1     0.00  -0.02  -0.05     0.38  -0.14  -0.16     0.08  -0.02  -0.03
    20   6    -0.08   0.02   0.00    -0.01   0.01  -0.02     0.01   0.00   0.00
    21   6    -0.02   0.03  -0.01     0.00   0.00  -0.02     0.01   0.00   0.00
    22   1    -0.18   0.05  -0.12    -0.30  -0.01  -0.13    -0.02  -0.01   0.00
    23   6    -0.03   0.02   0.00    -0.04  -0.07   0.01     0.01  -0.01   0.00
    24   1     0.11   0.13   0.00     0.20   0.07   0.00     0.03  -0.01   0.00
    25   8     0.19   0.08  -0.04    -0.04   0.03   0.03    -0.02   0.00   0.00
    26   6    -0.01   0.08  -0.01     0.01   0.03  -0.02     0.00   0.00   0.00
    27   1    -0.09   0.11   0.08    -0.05   0.43   0.11     0.01   0.08   0.01
    28   7    -0.02   0.08   0.06     0.04   0.02   0.01     0.00   0.00  -0.01
    29   6     0.08   0.12   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    30   8     0.09   0.17   0.04     0.00  -0.02   0.00     0.00  -0.01   0.00
    31   1     0.28   0.14  -0.02    -0.05   0.00   0.05    -0.02  -0.01   0.00
    32   1    -0.04  -0.14   0.11    -0.06  -0.34   0.19     0.00  -0.04   0.03
    33  17    -0.04  -0.18   0.02    -0.01   0.02   0.00     0.00   0.01   0.00
    34   1    -0.02   0.03  -0.02    -0.04   0.01   0.00     0.06   0.04   0.01
    35   1     0.03  -0.01   0.04    -0.03   0.01   0.00    -0.05   0.02  -0.06
    36   8    -0.10   0.03   0.06     0.00   0.00   0.00     0.04  -0.02  -0.03
    37   1    -0.16   0.07   0.04     0.01  -0.01   0.01     0.05  -0.04  -0.03
    38   1    -0.03   0.04  -0.02    -0.01   0.02  -0.02     0.01   0.01   0.00
    39   1     0.00   0.12   0.09     0.04   0.05   0.04     0.00  -0.01  -0.02
    40   1     0.01   0.04   0.08     0.07  -0.02   0.02    -0.01   0.01  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    247.0373               249.9932               254.7200
 Red. masses --      1.1260                 2.0373                 1.2325
 Frc consts  --      0.0405                 0.0750                 0.0471
 IR Inten    --      3.4038                13.0292                 5.9352
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01    -0.02   0.00   0.01     0.01   0.00   0.00
     2   6    -0.01   0.02   0.01    -0.03   0.02  -0.01     0.01  -0.01   0.00
     3   6     0.00  -0.02   0.02    -0.03   0.03  -0.02     0.01  -0.01   0.01
     4   1    -0.10   0.07   0.33     0.00   0.00  -0.14     0.02  -0.01   0.02
     5   1     0.00   0.18  -0.23    -0.03  -0.04   0.07     0.01  -0.02   0.02
     6   1     0.12  -0.35  -0.02    -0.06   0.16  -0.01     0.00  -0.01   0.01
     7   6     0.00   0.02   0.03    -0.07   0.02  -0.02     0.04  -0.02   0.00
     8   1    -0.22   0.11   0.42     0.00   0.01  -0.18     0.03  -0.02   0.04
     9   1     0.44   0.00   0.03    -0.25   0.02  -0.02     0.08  -0.02   0.00
    10   1    -0.24  -0.04  -0.34     0.00   0.02   0.12     0.03   0.00  -0.03
    11   6    -0.01   0.00  -0.02     0.00   0.00   0.02     0.00   0.00  -0.01
    12   8    -0.01   0.00  -0.01     0.00  -0.01   0.03     0.01   0.00  -0.01
    13   7     0.00  -0.02  -0.01     0.00  -0.05   0.01     0.00   0.03   0.00
    14   1     0.00  -0.05  -0.03     0.02  -0.12  -0.03    -0.01   0.07   0.02
    15   1     0.00  -0.03   0.02    -0.01  -0.07   0.09     0.00   0.04  -0.05
    16  29     0.02   0.00   0.00     0.07  -0.01  -0.03    -0.04   0.00   0.01
    17   1    -0.01   0.00   0.00    -0.02   0.01   0.01     0.02   0.00  -0.01
    18   1     0.02   0.05  -0.01     0.11   0.24  -0.06     0.20   0.17  -0.02
    19   1    -0.12   0.03   0.02    -0.50   0.14   0.11    -0.12   0.11   0.11
    20   6    -0.03   0.00   0.00    -0.14   0.00   0.00     0.04   0.03   0.01
    21   6    -0.01   0.00   0.00    -0.03   0.01  -0.02     0.03   0.00   0.00
    22   1    -0.01   0.01  -0.02    -0.15   0.05  -0.18    -0.35   0.08  -0.38
    23   6    -0.01   0.01  -0.01    -0.05   0.04  -0.05     0.02   0.01  -0.01
    24   1    -0.02   0.02  -0.01     0.05   0.17  -0.03     0.42   0.34   0.01
    25   8     0.01  -0.01   0.00     0.03  -0.02   0.00    -0.02  -0.01   0.00
    26   6    -0.01   0.00   0.00    -0.02  -0.01  -0.01     0.01  -0.01   0.00
    27   1    -0.03  -0.09   0.00    -0.12  -0.38  -0.01     0.06  -0.13  -0.06
    28   7     0.01  -0.01   0.02     0.06  -0.04   0.09    -0.01   0.00  -0.01
    29   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.02   0.00
    30   8     0.00   0.00   0.01     0.01   0.00   0.02     0.00  -0.02  -0.01
    31   1     0.02   0.00   0.00     0.05  -0.02   0.02    -0.03  -0.02   0.00
    32   1    -0.01   0.01  -0.01    -0.05  -0.08   0.03    -0.01  -0.39   0.32
    33  17     0.00   0.01   0.00     0.00   0.03   0.00     0.01   0.00   0.00
    34   1    -0.01   0.02   0.01    -0.03   0.02  -0.01     0.02  -0.01   0.00
    35   1    -0.03   0.01  -0.02    -0.05   0.01   0.00     0.03  -0.01   0.00
    36   8     0.00   0.00  -0.03     0.00  -0.01   0.02     0.01   0.00  -0.01
    37   1     0.02  -0.01  -0.02     0.00  -0.01   0.02     0.01   0.01  -0.01
    38   1    -0.02  -0.02   0.00    -0.08  -0.07  -0.02     0.02  -0.01   0.00
    39   1     0.01   0.01   0.04     0.06   0.06   0.19    -0.02  -0.02  -0.02
    40   1     0.02  -0.03   0.03     0.13  -0.15   0.15    -0.02   0.01  -0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    278.4688               297.3771               301.3466
 Red. masses --      2.7236                 3.4229                18.1964
 Frc consts  --      0.1244                 0.1783                 0.9736
 IR Inten    --      1.3261                 7.0758               101.6264
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.07   0.01    -0.01  -0.02   0.01    -0.03  -0.04   0.01
     2   6    -0.06  -0.09   0.02    -0.02  -0.01   0.00    -0.06  -0.06   0.01
     3   6    -0.14   0.06   0.06    -0.04   0.03   0.00    -0.14   0.09   0.02
     4   1    -0.24   0.06  -0.01    -0.09   0.04   0.00    -0.29   0.11   0.01
     5   1    -0.05   0.12   0.17    -0.02   0.07   0.01    -0.04   0.21   0.04
     6   1    -0.21   0.16   0.07    -0.04   0.04   0.00    -0.14   0.12   0.02
     7   6     0.08  -0.12  -0.01    -0.02  -0.02  -0.01    -0.01  -0.08  -0.02
     8   1     0.06  -0.16   0.08    -0.03   0.00   0.00    -0.03  -0.07   0.02
     9   1     0.23  -0.17  -0.02     0.00  -0.03  -0.01     0.06  -0.12  -0.02
    10   1     0.08  -0.03  -0.15    -0.03  -0.02  -0.03    -0.03  -0.04  -0.10
    11   6    -0.01  -0.03   0.02     0.00  -0.01   0.01    -0.01  -0.01   0.02
    12   8     0.01   0.01   0.12     0.00   0.00   0.03     0.00   0.03   0.07
    13   7    -0.02   0.15  -0.06     0.01   0.00  -0.02     0.02   0.11  -0.05
    14   1    -0.03   0.44   0.11     0.02   0.05   0.01     0.12   0.11  -0.02
    15   1     0.02   0.23  -0.38     0.03   0.02  -0.07    -0.10   0.12  -0.07
    16  29     0.01  -0.03  -0.01     0.05  -0.03  -0.02     0.16   0.33  -0.04
    17   1     0.03   0.00  -0.01    -0.14   0.02   0.10    -0.10  -0.01   0.00
    18   1    -0.07  -0.03  -0.02     0.09   0.02   0.13     0.08   0.06   0.01
    19   1    -0.08  -0.02  -0.04     0.29   0.03   0.17     0.07   0.04   0.09
    20   6    -0.05  -0.02  -0.01     0.12   0.07   0.11     0.04   0.03   0.02
    21   6     0.01   0.01  -0.02    -0.07   0.00   0.12    -0.03  -0.03   0.02
    22   1     0.04  -0.02   0.07    -0.23   0.09  -0.16    -0.04   0.02  -0.12
    23   6     0.00  -0.02  -0.01    -0.17   0.09  -0.01    -0.01   0.02  -0.01
    24   1    -0.06  -0.08  -0.01    -0.22   0.27   0.05     0.07   0.12   0.01
    25   8     0.00   0.02   0.02     0.12  -0.10  -0.10    -0.13  -0.10   0.03
    26   6     0.01   0.02  -0.02    -0.05  -0.06   0.09    -0.03  -0.10   0.02
    27   1    -0.06  -0.04   0.04     0.13   0.25  -0.01     0.05   0.06  -0.05
    28   7     0.04   0.01   0.03    -0.07  -0.06  -0.09    -0.04  -0.10  -0.04
    29   6     0.01   0.02  -0.01    -0.02  -0.04   0.02    -0.06  -0.10   0.00
    30   8     0.01  -0.01  -0.01    -0.04   0.08   0.03    -0.09  -0.07  -0.01
    31   1    -0.01   0.01   0.03     0.21   0.04  -0.18    -0.18  -0.12   0.01
    32   1     0.00   0.03  -0.06    -0.15  -0.01  -0.09    -0.01  -0.03   0.06
    33  17     0.01   0.03  -0.01     0.01   0.05  -0.01    -0.06  -0.45   0.05
    34   1    -0.04  -0.08   0.02    -0.02  -0.01   0.00    -0.06  -0.06   0.01
    35   1     0.07  -0.09   0.08     0.00  -0.02   0.02     0.06  -0.06   0.06
    36   8     0.08   0.04  -0.06     0.01   0.01   0.00     0.03   0.02  -0.03
    37   1     0.16   0.10  -0.02     0.03   0.02   0.00     0.08   0.07   0.00
    38   1    -0.01   0.00  -0.02     0.04   0.01   0.10    -0.02  -0.07   0.02
    39   1     0.05   0.06   0.07    -0.05  -0.22  -0.27    -0.06  -0.18  -0.11
    40   1     0.09  -0.04   0.05    -0.19   0.13  -0.18    -0.15  -0.03  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --    355.0805               362.2127               410.9290
 Red. masses --      2.9890                 3.2630                 2.7542
 Frc consts  --      0.2220                 0.2522                 0.2740
 IR Inten    --      5.0208                 8.2080                 1.4394
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.04   0.02    -0.05   0.00   0.02     0.01  -0.10   0.03
     2   6    -0.01   0.08   0.04     0.00   0.04   0.03     0.11  -0.02   0.11
     3   6     0.11  -0.15   0.00     0.05  -0.04  -0.01     0.14   0.12  -0.01
     4   1     0.42  -0.22  -0.08     0.15  -0.07  -0.06    -0.03   0.11  -0.12
     5   1    -0.07  -0.44   0.03    -0.03  -0.15  -0.01     0.15   0.20  -0.10
     6   1     0.10  -0.11   0.00     0.07  -0.01  -0.01     0.31   0.22  -0.01
     7   6     0.12   0.07   0.02     0.02   0.03   0.00    -0.12  -0.03  -0.04
     8   1     0.20  -0.07  -0.03     0.05   0.01  -0.03    -0.21   0.26  -0.12
     9   1     0.09   0.08   0.02     0.00   0.02   0.00    -0.22  -0.18  -0.06
    10   1     0.24   0.19   0.08     0.05   0.06   0.01    -0.27  -0.19  -0.10
    11   6    -0.11   0.00   0.00    -0.07  -0.02   0.01    -0.07  -0.07   0.00
    12   8    -0.09  -0.01   0.12    -0.05  -0.01   0.09    -0.06   0.01   0.07
    13   7    -0.06   0.01  -0.03     0.01  -0.02  -0.05     0.09  -0.05  -0.07
    14   1    -0.06   0.02  -0.03     0.02   0.04  -0.02     0.13   0.06   0.00
    15   1    -0.04   0.00  -0.03     0.05   0.00  -0.10     0.11  -0.02  -0.19
    16  29     0.00   0.01   0.01     0.06  -0.02  -0.02    -0.02   0.01   0.01
    17   1     0.04   0.01   0.04    -0.12  -0.01  -0.09     0.02  -0.05  -0.01
    18   1    -0.10   0.01   0.01     0.22  -0.04  -0.02    -0.10   0.07  -0.05
    19   1    -0.01   0.01   0.05     0.03  -0.03  -0.11    -0.01   0.04   0.09
    20   6    -0.03   0.02   0.05     0.07  -0.05  -0.12    -0.02   0.03   0.03
    21   6     0.02   0.01   0.03    -0.07  -0.02  -0.07     0.03  -0.05   0.00
    22   1    -0.09   0.02  -0.04     0.19  -0.05   0.10     0.06  -0.02  -0.11
    23   6    -0.08   0.02  -0.04     0.16  -0.04   0.10     0.02  -0.01  -0.06
    24   1    -0.20   0.05  -0.01     0.45  -0.12   0.02    -0.04   0.05  -0.04
    25   8     0.01  -0.01   0.00    -0.01   0.01   0.00    -0.02   0.02   0.02
    26   6     0.04   0.01   0.00    -0.11  -0.02   0.01     0.02  -0.02   0.02
    27   1    -0.04   0.06   0.12     0.10  -0.14  -0.29    -0.04   0.09   0.11
    28   7     0.05   0.00  -0.01    -0.11  -0.02   0.02    -0.02   0.00   0.01
    29   6     0.03  -0.02  -0.02    -0.07   0.03   0.05     0.02   0.00   0.01
    30   8     0.03  -0.05  -0.03    -0.09   0.12   0.08     0.01   0.00  -0.02
    31   1    -0.01  -0.03   0.00     0.04   0.06  -0.02    -0.08   0.00  -0.02
    32   1    -0.06  -0.01  -0.18     0.11   0.03   0.42     0.03   0.02  -0.11
    33  17     0.00  -0.01   0.00     0.00   0.02   0.00     0.00   0.01   0.00
    34   1    -0.02   0.11   0.04    -0.01   0.05   0.03     0.12   0.00   0.11
    35   1    -0.14   0.05   0.05    -0.08   0.01   0.05    -0.02  -0.09   0.11
    36   8     0.01   0.01  -0.14     0.01   0.01  -0.07     0.01   0.02  -0.09
    37   1     0.18   0.00  -0.07     0.11   0.04  -0.03     0.12   0.21  -0.03
    38   1     0.07   0.00  -0.01    -0.17  -0.01   0.02     0.02  -0.01   0.02
    39   1     0.05   0.00  -0.01    -0.08  -0.04  -0.03    -0.03  -0.04  -0.03
    40   1     0.06   0.00  -0.01    -0.16   0.01   0.01    -0.06   0.03  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    419.7043               459.1847               469.5316
 Red. masses --      2.6235                 2.7428                 3.5203
 Frc consts  --      0.2723                 0.3407                 0.4573
 IR Inten    --     10.9827                25.4152                10.9099
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.01     0.02   0.14   0.06     0.00  -0.01   0.00
     2   6     0.04  -0.01   0.04    -0.06  -0.04   0.18     0.02   0.00   0.01
     3   6     0.05   0.04   0.00     0.00   0.03  -0.02     0.02   0.01   0.00
     4   1    -0.01   0.04  -0.04    -0.12   0.02  -0.15     0.01   0.01  -0.01
     5   1     0.05   0.06  -0.03    -0.04   0.06  -0.12     0.02   0.02  -0.01
     6   1     0.10   0.07   0.00     0.20   0.15  -0.02     0.04   0.02   0.00
     7   6    -0.03  -0.01  -0.01     0.01  -0.14  -0.03    -0.01  -0.01   0.00
     8   1    -0.06   0.08  -0.04     0.07  -0.13  -0.16    -0.02   0.03  -0.01
     9   1    -0.06  -0.06  -0.02     0.02  -0.43  -0.07    -0.02  -0.02   0.00
    10   1    -0.08  -0.06  -0.03     0.07   0.06  -0.19    -0.03  -0.03  -0.01
    11   6    -0.02  -0.02   0.00    -0.04   0.14  -0.03     0.00   0.00   0.00
    12   8    -0.02   0.00   0.01    -0.04  -0.03  -0.08     0.00   0.00  -0.01
    13   7     0.02  -0.01  -0.01     0.02   0.04   0.11    -0.02   0.01   0.01
    14   1     0.03   0.01   0.01     0.04  -0.21  -0.04    -0.02   0.02   0.01
    15   1     0.01   0.00  -0.03    -0.02  -0.03   0.38    -0.02   0.01  -0.01
    16  29    -0.02   0.01   0.01     0.01  -0.01   0.00    -0.03   0.01   0.01
    17   1    -0.04   0.15   0.06     0.00   0.00   0.00     0.14   0.09  -0.08
    18   1     0.27  -0.19   0.18     0.00   0.00  -0.01    -0.19  -0.07  -0.09
    19   1     0.04  -0.10  -0.23     0.00   0.00   0.01    -0.18  -0.01  -0.27
    20   6     0.07  -0.07  -0.06     0.00   0.00   0.00    -0.08   0.00  -0.08
    21   6    -0.05   0.16   0.03     0.00  -0.01   0.00     0.10   0.11  -0.06
    22   1    -0.23   0.10   0.32     0.01   0.00  -0.01    -0.10   0.01   0.12
    23   6    -0.11   0.05   0.16     0.00   0.00   0.00     0.02  -0.04   0.00
    24   1    -0.03  -0.10   0.11     0.01   0.00   0.00     0.06  -0.14  -0.04
    25   8     0.05  -0.07  -0.02     0.00   0.01   0.00     0.04  -0.11  -0.08
    26   6    -0.03   0.06  -0.10     0.00   0.00   0.01     0.06   0.04   0.12
    27   1     0.11  -0.23  -0.26     0.00   0.00   0.00    -0.11  -0.10   0.14
    28   7     0.06   0.03  -0.01     0.00   0.00   0.00     0.20  -0.03  -0.07
    29   6    -0.03  -0.02  -0.10     0.00   0.00   0.01    -0.05  -0.07   0.16
    30   8     0.03  -0.08   0.00     0.00   0.01   0.00    -0.14   0.08   0.05
    31   1     0.18  -0.10   0.14     0.00   0.01  -0.01     0.03   0.17  -0.44
    32   1    -0.11  -0.07   0.21     0.00   0.01   0.01     0.02  -0.15   0.01
    33  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    34   1     0.04   0.00   0.04    -0.09  -0.05   0.18     0.02  -0.01   0.01
    35   1     0.00  -0.02   0.03     0.13   0.10  -0.07     0.00  -0.01   0.00
    36   8     0.00   0.01  -0.03     0.02  -0.01  -0.12     0.00   0.00   0.00
    37   1     0.04   0.06  -0.01     0.15  -0.39  -0.09    -0.01   0.02   0.00
    38   1     0.02  -0.01  -0.12    -0.01   0.00   0.01    -0.09   0.21   0.19
    39   1     0.05   0.18   0.15     0.00   0.00   0.00     0.22  -0.13  -0.19
    40   1     0.19  -0.12   0.06     0.00   0.00   0.00     0.18   0.14  -0.16
                     31                     32                     33
                      A                      A                      A
 Frequencies --    540.1002               548.4047               556.3896
 Red. masses --      3.3563                 2.5625                 4.7130
 Frc consts  --      0.5769                 0.4541                 0.8596
 IR Inten    --     37.2653                32.8887                40.0822
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.10   0.09     0.01  -0.01   0.02     0.01   0.00   0.03
     2   6     0.04   0.00  -0.05     0.00   0.00  -0.01    -0.02   0.01   0.00
     3   6     0.02   0.01   0.02    -0.01   0.00   0.00    -0.03  -0.01   0.00
     4   1     0.04   0.01   0.04    -0.01   0.00   0.01    -0.01  -0.01   0.00
     5   1     0.05   0.01   0.08     0.00   0.00   0.02    -0.03  -0.02   0.00
     6   1    -0.06   0.00   0.02    -0.03  -0.01   0.00    -0.04  -0.01   0.00
     7   6    -0.01   0.04   0.01     0.00   0.01   0.00     0.00   0.01   0.00
     8   1    -0.04   0.08   0.04     0.00   0.00   0.01     0.01  -0.02   0.01
     9   1    -0.04   0.15   0.03     0.00   0.04   0.00     0.01   0.02   0.00
    10   1    -0.05  -0.07   0.08     0.00   0.00   0.02     0.02   0.04   0.01
    11   6    -0.02  -0.14  -0.03    -0.01  -0.02   0.00     0.00  -0.01   0.01
    12   8    -0.05   0.05  -0.14    -0.01   0.01  -0.01    -0.01   0.00  -0.02
    13   7    -0.10   0.10   0.26     0.01   0.01   0.03     0.04  -0.01   0.01
    14   1    -0.13   0.09   0.25     0.04  -0.04   0.00     0.04   0.03   0.03
    15   1    -0.24   0.11   0.23    -0.03   0.00   0.07     0.09  -0.01  -0.03
    16  29     0.02  -0.01  -0.02     0.00   0.00  -0.01     0.03  -0.01  -0.01
    17   1     0.00  -0.03   0.01    -0.14   0.12  -0.06     0.08   0.04  -0.03
    18   1     0.01   0.02   0.00    -0.01  -0.07   0.00    -0.08  -0.01  -0.05
    19   1     0.03   0.00   0.06    -0.09  -0.01  -0.24    -0.08   0.01  -0.11
    20   6     0.01   0.00   0.02    -0.03   0.01  -0.10    -0.02   0.01  -0.02
    21   6    -0.01  -0.03   0.00    -0.04   0.09  -0.02     0.07   0.04  -0.02
    22   1     0.04  -0.02  -0.04    -0.15   0.08   0.18    -0.01   0.02   0.06
    23   6     0.01  -0.01  -0.01    -0.06   0.05   0.08     0.03   0.00  -0.01
    24   1     0.01   0.02  -0.01    -0.01  -0.05   0.04     0.02  -0.05  -0.02
    25   8     0.00   0.00   0.00     0.00   0.10   0.04     0.05  -0.14  -0.08
    26   6    -0.01   0.01  -0.01     0.01  -0.09   0.10     0.03   0.10   0.09
    27   1     0.01   0.02  -0.01    -0.03  -0.08  -0.09    -0.04  -0.03   0.10
    28   7     0.01   0.00  -0.01    -0.04  -0.11   0.04    -0.23   0.29   0.12
    29   6    -0.02   0.01   0.00     0.15   0.00   0.05     0.02  -0.09   0.08
    30   8    -0.01   0.02   0.02     0.10  -0.04  -0.09    -0.03  -0.20  -0.08
    31   1     0.05   0.00   0.05    -0.34   0.12  -0.34     0.00   0.14  -0.47
    32   1     0.01   0.02   0.00    -0.07  -0.03   0.13     0.03  -0.03  -0.03
    33  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.04  -0.05    -0.01   0.01  -0.01    -0.04   0.02   0.00
    35   1     0.00  -0.08   0.26     0.01  -0.01   0.05     0.00   0.00   0.05
    36   8     0.03   0.01  -0.12     0.01   0.00  -0.02     0.02   0.00  -0.01
    37   1     0.17   0.62  -0.01     0.03   0.11   0.00     0.06   0.07   0.01
    38   1     0.00   0.01  -0.01    -0.08  -0.08   0.11    -0.03   0.19   0.13
    39   1    -0.01   0.07   0.07     0.01  -0.37  -0.27    -0.36   0.23   0.17
    40   1     0.11  -0.06   0.01    -0.34   0.17  -0.09    -0.23   0.23   0.15
                     34                     35                     36
                      A                      A                      A
 Frequencies --    568.5240               599.8694               623.3327
 Red. masses --      3.0515                 2.5124                 1.3776
 Frc consts  --      0.5811                 0.5327                 0.3154
 IR Inten    --     34.0723                38.8141                38.0710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.01   0.10    -0.10  -0.03   0.04     0.01   0.00   0.00
     2   6    -0.09   0.03  -0.04    -0.11   0.07   0.18     0.01  -0.01  -0.01
     3   6    -0.16  -0.05  -0.03    -0.01  -0.01   0.00     0.00   0.00   0.00
     4   1    -0.12  -0.04   0.01     0.09  -0.05  -0.11     0.00   0.00   0.01
     5   1    -0.14  -0.06   0.04    -0.20  -0.16  -0.19     0.02   0.01   0.01
     6   1    -0.27  -0.07  -0.03     0.26   0.03  -0.01    -0.01   0.00   0.00
     7   6     0.01   0.06   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     8   1     0.06  -0.11   0.04     0.06  -0.02  -0.09    -0.01   0.00   0.01
     9   1     0.05   0.14   0.01     0.03  -0.22  -0.03     0.00   0.01   0.00
    10   1     0.09   0.14   0.04     0.08   0.23  -0.14    -0.01  -0.02   0.01
    11   6    -0.03  -0.06   0.02     0.08  -0.04   0.01    -0.01   0.00   0.00
    12   8    -0.05   0.01  -0.04     0.06   0.01  -0.15    -0.01   0.00   0.01
    13   7     0.27  -0.05  -0.03    -0.06  -0.07  -0.07    -0.01   0.01   0.01
    14   1     0.45  -0.21  -0.09    -0.07   0.21   0.09     0.00  -0.02  -0.01
    15   1     0.36  -0.10   0.13     0.09   0.00  -0.35    -0.02   0.00   0.04
    16  29    -0.03   0.01   0.02     0.00   0.01   0.00     0.00   0.00  -0.01
    17   1     0.02   0.00   0.01     0.00   0.01   0.00     0.06   0.07  -0.02
    18   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.07  -0.04  -0.01
    19   1     0.00   0.00   0.01    -0.01   0.00  -0.01    -0.09   0.00  -0.13
    20   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    21   6     0.01   0.00   0.00     0.01   0.01   0.00     0.09   0.06   0.00
    22   1    -0.01   0.00  -0.01    -0.01   0.00   0.01    -0.09   0.03   0.06
    23   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    24   1    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.04  -0.05  -0.01
    25   8    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.04
    26   6     0.00   0.00  -0.02     0.00  -0.01   0.00     0.03  -0.02   0.02
    27   1     0.00   0.00   0.02     0.00  -0.01   0.01    -0.02  -0.07   0.14
    28   7     0.03  -0.02  -0.02     0.01  -0.01   0.01    -0.03  -0.01   0.08
    29   6    -0.02   0.00  -0.01     0.00   0.00  -0.01    -0.04   0.00  -0.05
    30   8    -0.01   0.03   0.02     0.00   0.01   0.00    -0.01   0.02   0.02
    31   1     0.02  -0.04   0.08     0.02  -0.03   0.07     0.32  -0.23   0.59
    32   1     0.01  -0.02  -0.02     0.00  -0.01  -0.01     0.02  -0.11  -0.09
    33  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.17   0.08  -0.04    -0.08   0.07   0.18     0.01  -0.01  -0.01
    35   1     0.06   0.02   0.24    -0.17   0.00   0.03     0.01   0.00   0.01
    36   8     0.04   0.00  -0.07     0.07  -0.03   0.07     0.00   0.00  -0.01
    37   1     0.20   0.29   0.02     0.01   0.51   0.08     0.00  -0.01   0.00
    38   1     0.02  -0.01  -0.02     0.01  -0.02  -0.01     0.06  -0.11  -0.01
    39   1     0.03   0.01   0.01     0.04  -0.05  -0.06     0.09  -0.23  -0.24
    40   1     0.06  -0.04  -0.01    -0.08   0.03  -0.01    -0.42   0.21   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    640.8486               657.3356               684.7729
 Red. masses --      1.4101                 2.0146                 1.8019
 Frc consts  --      0.3412                 0.5129                 0.4978
 IR Inten    --     73.7901                17.8427               177.5244
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.08   0.05     0.00   0.02  -0.01     0.00   0.00   0.00
     2   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01  -0.02   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1    -0.03  -0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.03   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     8   1    -0.01   0.04   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
     9   1    -0.01   0.08   0.00     0.00  -0.02   0.00     0.00  -0.01   0.00
    10   1    -0.01   0.00   0.03     0.00   0.00  -0.01     0.00   0.01   0.00
    11   6     0.00  -0.01   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
    12   8    -0.03   0.03  -0.07     0.01  -0.01   0.01     0.00   0.00   0.00
    13   7     0.00  -0.07   0.04     0.00   0.00   0.01     0.01  -0.01   0.00
    14   1    -0.10   0.27   0.23    -0.05   0.02   0.01    -0.02   0.02   0.02
    15   1     0.16   0.02  -0.30     0.02   0.00  -0.01     0.03   0.00  -0.03
    16  29     0.00   0.01   0.00     0.01  -0.01   0.01     0.00   0.00   0.01
    17   1     0.00   0.02   0.00     0.04   0.13  -0.02    -0.07  -0.02  -0.03
    18   1    -0.01  -0.01   0.00    -0.08  -0.05   0.01    -0.02   0.02  -0.05
    19   1    -0.02   0.00  -0.02    -0.13   0.01  -0.20    -0.02   0.01  -0.03
    20   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.02   0.01  -0.04
    21   6     0.01   0.01   0.00     0.13   0.09   0.01    -0.04  -0.02  -0.01
    22   1    -0.02   0.01   0.02    -0.19   0.08   0.13     0.03  -0.01  -0.01
    23   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.01   0.01
    24   1    -0.01  -0.01   0.00    -0.10  -0.05   0.00     0.04   0.01   0.00
    25   8    -0.01   0.00   0.00    -0.04  -0.01   0.03    -0.01   0.07  -0.08
    26   6     0.01  -0.01   0.00     0.04  -0.07  -0.01     0.00  -0.01   0.12
    27   1     0.00  -0.01   0.02    -0.02  -0.12   0.21    -0.02   0.02  -0.04
    28   7    -0.01  -0.01  -0.01    -0.13  -0.04  -0.09    -0.02  -0.02  -0.08
    29   6     0.01   0.00   0.00     0.01  -0.03  -0.03     0.06   0.00   0.11
    30   8     0.00   0.01   0.00     0.01   0.10   0.03    -0.01  -0.05  -0.08
    31   1    -0.02  -0.01   0.01    -0.21  -0.09  -0.05     0.44  -0.13   0.62
    32   1     0.00  -0.02  -0.01     0.03  -0.19  -0.15    -0.02   0.06   0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.05  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    35   1    -0.04  -0.07   0.04     0.01   0.02  -0.03     0.00   0.00  -0.01
    36   8     0.03   0.07  -0.01    -0.01  -0.02   0.00     0.00   0.00   0.00
    37   1     0.17  -0.81  -0.02    -0.05   0.16   0.00    -0.01   0.02   0.00
    38   1     0.01  -0.02   0.00     0.08  -0.09  -0.02    -0.06   0.11   0.17
    39   1    -0.04  -0.01   0.03    -0.48   0.10   0.36    -0.23   0.07   0.20
    40   1     0.02  -0.03   0.00     0.28  -0.30   0.02     0.40  -0.10  -0.07
                     40                     41                     42
                      A                      A                      A
 Frequencies --    701.9216               763.0984               770.3926
 Red. masses --      1.7473                 3.5252                 3.9424
 Frc consts  --      0.5072                 1.2095                 1.3786
 IR Inten    --    163.3504                98.6782                86.4728
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.07   0.02    -0.04   0.05   0.03     0.01   0.00   0.00
     2   6    -0.02   0.02   0.03     0.06  -0.04  -0.11     0.00   0.00   0.01
     3   6     0.01   0.00   0.01     0.06   0.02   0.00    -0.01   0.00   0.00
     4   1     0.05  -0.01  -0.02     0.02   0.04   0.09     0.00   0.00  -0.01
     5   1    -0.04  -0.04  -0.04     0.19   0.10   0.15    -0.02  -0.01  -0.01
     6   1     0.08   0.01   0.00    -0.14  -0.01   0.01     0.01   0.00   0.00
     7   6     0.00   0.02   0.00     0.00  -0.06  -0.01     0.00   0.01   0.00
     8   1     0.00   0.04  -0.01    -0.04  -0.03   0.07     0.00   0.00  -0.01
     9   1     0.00  -0.01   0.00    -0.03   0.13   0.02     0.00  -0.01   0.00
    10   1     0.00   0.03  -0.01    -0.05  -0.22   0.11     0.00   0.02  -0.01
    11   6     0.02  -0.11   0.02    -0.08   0.16   0.20     0.01  -0.01  -0.02
    12   8     0.00   0.05  -0.04    -0.16  -0.05  -0.12     0.01   0.00   0.01
    13   7    -0.02   0.12  -0.10    -0.05   0.00  -0.10     0.01  -0.01   0.01
    14   1     0.36  -0.39  -0.34     0.03  -0.05  -0.11    -0.01   0.02   0.02
    15   1    -0.44   0.01   0.37    -0.05  -0.02  -0.05     0.02   0.00  -0.02
    16  29     0.00  -0.01   0.01     0.00   0.00   0.01     0.00   0.01   0.00
    17   1     0.01   0.01   0.00     0.00   0.01   0.00     0.07   0.07  -0.02
    18   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.05  -0.06   0.06
    19   1    -0.01   0.00  -0.02    -0.01   0.00  -0.01    -0.08   0.00  -0.09
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00   0.06
    21   6     0.01   0.01   0.00     0.01   0.01   0.00     0.09   0.07   0.00
    22   1    -0.01   0.01   0.01    -0.01   0.00   0.00    -0.05   0.00   0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.04  -0.06
    24   1    -0.01  -0.01   0.00     0.00  -0.01   0.00     0.02  -0.09  -0.07
    25   8     0.00   0.00   0.00     0.01   0.01   0.00     0.15   0.13   0.03
    26   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.09   0.02   0.02
    27   1     0.00  -0.01   0.02     0.00  -0.01   0.02     0.01  -0.10   0.23
    28   7    -0.02   0.00  -0.01    -0.01  -0.01  -0.01    -0.05  -0.15  -0.03
    29   6     0.00   0.00   0.01    -0.01   0.01   0.00    -0.18   0.20  -0.05
    30   8     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.07  -0.21   0.02
    31   1     0.00  -0.01   0.01     0.03   0.04  -0.02     0.36   0.57  -0.27
    32   1     0.01  -0.02  -0.02     0.01  -0.01  -0.01     0.07  -0.16  -0.13
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.02   0.03     0.01   0.00  -0.11     0.00   0.00   0.01
    35   1    -0.04  -0.06   0.16    -0.03   0.03  -0.14     0.00   0.00   0.00
    36   8     0.04   0.06   0.04     0.17  -0.06   0.08    -0.01   0.00  -0.01
    37   1     0.08  -0.37   0.03     0.63   0.26   0.31    -0.05  -0.01  -0.02
    38   1     0.00   0.01   0.01     0.00  -0.01   0.00    -0.05  -0.14  -0.03
    39   1    -0.06   0.03   0.05    -0.02   0.00   0.02    -0.08  -0.13   0.02
    40   1     0.06  -0.04   0.00     0.03  -0.03   0.00     0.07  -0.13  -0.05
                     43                     44                     45
                      A                      A                      A
 Frequencies --    856.3327               860.9979               925.2602
 Red. masses --      3.1060                 3.0553                 2.5067
 Frc consts  --      1.3420                 1.3345                 1.2644
 IR Inten    --      5.7356                 8.8414                 3.0121
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.22   0.00     0.00   0.01   0.00    -0.13  -0.10   0.14
     2   6     0.03  -0.07   0.09     0.00   0.00   0.00    -0.07   0.06  -0.07
     3   6    -0.10  -0.05  -0.01     0.01   0.00   0.00     0.09   0.07   0.02
     4   1    -0.17  -0.07  -0.14     0.01   0.00   0.01     0.30   0.08   0.14
     5   1    -0.16  -0.06  -0.13     0.01   0.00   0.01     0.05  -0.04   0.09
     6   1     0.08   0.02  -0.02    -0.01   0.00   0.00    -0.02  -0.05   0.02
     7   6     0.05   0.20  -0.03     0.00  -0.01   0.00    -0.03  -0.11  -0.03
     8   1    -0.02   0.43  -0.09     0.00  -0.02   0.01    -0.06  -0.28   0.20
     9   1    -0.05   0.18  -0.04     0.00  -0.01   0.00     0.02   0.25   0.03
    10   1    -0.05   0.07  -0.04     0.00   0.00   0.00     0.00  -0.23   0.20
    11   6    -0.01   0.24   0.01     0.00  -0.01   0.00     0.04   0.16  -0.04
    12   8     0.00  -0.06   0.01     0.00   0.00   0.00     0.09  -0.03  -0.01
    13   7     0.01   0.03   0.01     0.00   0.00   0.00     0.03   0.01   0.00
    14   1     0.18   0.01   0.03    -0.01   0.01   0.01     0.41  -0.01   0.06
    15   1    -0.37   0.07  -0.02     0.02   0.00  -0.01    -0.03   0.02  -0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.00    -0.01   0.13   0.03    -0.01   0.00  -0.01
    18   1     0.01  -0.01   0.02     0.13  -0.13   0.37     0.00  -0.01   0.01
    19   1     0.00   0.00   0.01     0.07  -0.06   0.13     0.00   0.00  -0.01
    20   6     0.00   0.00   0.01     0.03  -0.03   0.20     0.00   0.00   0.00
    21   6     0.00   0.01   0.00     0.00   0.11  -0.06     0.00   0.00   0.00
    22   1    -0.01   0.00   0.00    -0.11   0.04   0.10     0.01   0.00   0.00
    23   6     0.00   0.00   0.00     0.06  -0.03  -0.08     0.00   0.00  -0.01
    24   1     0.00  -0.01  -0.01     0.05  -0.21  -0.13     0.01  -0.01  -0.01
    25   8     0.00   0.00   0.00    -0.02   0.03  -0.04     0.00   0.00   0.00
    26   6    -0.01   0.00  -0.01    -0.13   0.05  -0.16     0.00   0.00   0.01
    27   1     0.00  -0.01   0.01     0.05  -0.08   0.10     0.00  -0.01   0.01
    28   7     0.00   0.00   0.00    -0.02  -0.05   0.02     0.00   0.00   0.00
    29   6     0.00  -0.01   0.01     0.12  -0.07   0.19     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00    -0.01   0.02  -0.06     0.00   0.00   0.00
    31   1     0.00  -0.01   0.00     0.01  -0.05   0.08    -0.01  -0.01   0.00
    32   1     0.00  -0.01  -0.01     0.07  -0.21  -0.12     0.00   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.02   0.09     0.00   0.00  -0.01    -0.22   0.32  -0.05
    35   1     0.30  -0.31  -0.28    -0.02   0.02   0.01    -0.12  -0.10   0.11
    36   8    -0.01  -0.06  -0.02     0.00   0.00   0.00    -0.04  -0.03  -0.05
    37   1    -0.02   0.09  -0.01     0.00   0.00   0.00    -0.26   0.02  -0.14
    38   1    -0.03   0.01   0.00    -0.48   0.22  -0.07     0.00   0.00   0.01
    39   1     0.02   0.01  -0.01     0.24   0.10  -0.05     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00    -0.18  -0.16   0.08     0.02   0.01  -0.01
                     46                     47                     48
                      A                      A                      A
 Frequencies --    927.9780               973.6076               974.6048
 Red. masses --      2.6741                 1.1732                 1.1922
 Frc consts  --      1.3568                 0.6552                 0.6672
 IR Inten    --     11.6881                 1.9866                 1.6909
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.02   0.01  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.03   0.07     0.00   0.00   0.00
     4   1    -0.01   0.00  -0.01    -0.25  -0.07  -0.26     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.06   0.08  -0.19     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.41   0.24   0.07     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.04   0.00  -0.07     0.00   0.00   0.00
     8   1     0.00   0.01  -0.01    -0.01  -0.35   0.23     0.00   0.00   0.00
     9   1     0.00  -0.01   0.00     0.14   0.42   0.00     0.00   0.00   0.00
    10   1     0.00   0.01  -0.01     0.10   0.02   0.17     0.00   0.00   0.00
    11   6     0.00  -0.01   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
    12   8    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.03   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.03  -0.01   0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.16   0.09  -0.18     0.00   0.00   0.00    -0.07   0.08   0.33
    18   1     0.04  -0.19   0.33     0.00   0.00   0.00    -0.06   0.23  -0.34
    19   1    -0.05  -0.03  -0.17     0.00   0.00   0.00     0.05   0.02   0.45
    20   6     0.01   0.02   0.12     0.00   0.00   0.00     0.01  -0.08   0.00
    21   6    -0.09   0.10  -0.02     0.00   0.00   0.00     0.00   0.00  -0.03
    22   1     0.16  -0.11  -0.06     0.00   0.00   0.00    -0.17   0.16   0.38
    23   6     0.03  -0.08  -0.13     0.00   0.00   0.00    -0.01   0.07  -0.04
    24   1     0.28  -0.23  -0.22     0.00   0.00   0.00     0.15  -0.36  -0.20
    25   8    -0.01  -0.06   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6    -0.09   0.02   0.20     0.00   0.00   0.00    -0.01   0.00   0.03
    27   1     0.02  -0.16   0.12     0.00   0.00   0.00    -0.01   0.19   0.08
    28   7     0.02   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.01  -0.16     0.00   0.00   0.00    -0.01   0.01  -0.03
    30   8     0.10   0.02  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    31   1    -0.20  -0.22   0.02     0.00   0.00   0.00    -0.01  -0.02   0.00
    32   1    -0.01   0.05   0.14     0.00   0.00   0.00    -0.03  -0.14   0.15
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.02   0.00     0.24   0.30   0.03     0.00   0.00   0.00
    35   1     0.00   0.01  -0.01     0.07  -0.01  -0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    37   1     0.02   0.00   0.01     0.03   0.00   0.02     0.00   0.00   0.00
    38   1    -0.08  -0.02   0.18     0.00   0.00   0.00    -0.02   0.00   0.03
    39   1    -0.02  -0.04  -0.05     0.00   0.00   0.00    -0.01  -0.01   0.00
    40   1     0.33   0.24  -0.14     0.00   0.00   0.00     0.03   0.03  -0.02
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1005.0709              1007.3880              1013.6039
 Red. masses --      1.5251                 1.4743                 2.0851
 Frc consts  --      0.9077                 0.8815                 1.2621
 IR Inten    --      3.3681                 2.2129                 4.4380
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.00   0.05    -0.08   0.10   0.14
     2   6     0.00   0.00   0.00    -0.04  -0.08  -0.01     0.13  -0.04   0.03
     3   6     0.00   0.00   0.00     0.11  -0.06  -0.01    -0.07  -0.11  -0.03
     4   1     0.01   0.00   0.00    -0.32   0.01   0.02    -0.46  -0.09  -0.17
     5   1    -0.01   0.00   0.00     0.48   0.30   0.24     0.12   0.14   0.01
     6   1     0.00   0.00   0.00    -0.15   0.14   0.03    -0.07   0.11  -0.01
     7   6     0.00   0.00   0.00    -0.06   0.10   0.00     0.09   0.01  -0.03
     8   1     0.00   0.00   0.00     0.09  -0.20  -0.04    -0.07   0.33   0.01
     9   1     0.00   0.00   0.00     0.15  -0.03  -0.02    -0.13   0.17   0.00
    10   1     0.00   0.00   0.00     0.15   0.48  -0.13    -0.13  -0.40   0.12
    11   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.03   0.00  -0.02
    12   8     0.00   0.00   0.00     0.02   0.00   0.00     0.05   0.01  -0.01
    13   7     0.00   0.00   0.00    -0.02  -0.01  -0.02    -0.08  -0.01  -0.05
    14   1     0.00   0.00   0.00     0.07  -0.01   0.00     0.11  -0.06  -0.05
    15   1     0.00   0.00   0.00     0.01  -0.01  -0.03     0.19  -0.04  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.20  -0.11  -0.27     0.00   0.00   0.00    -0.02   0.00  -0.02
    18   1    -0.22   0.02  -0.24     0.00   0.00   0.00    -0.01  -0.01   0.01
    19   1    -0.18   0.05  -0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
    20   6     0.11  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    21   6     0.06  -0.04  -0.07     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1     0.18  -0.05  -0.04     0.00   0.00   0.00     0.01   0.00   0.01
    23   6    -0.11   0.04   0.05     0.00   0.00   0.00    -0.01   0.00   0.00
    24   1     0.12   0.10   0.03     0.00   0.00   0.00     0.02  -0.01  -0.01
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.05   0.05  -0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    27   1     0.02  -0.12   0.56     0.00   0.00   0.01     0.00  -0.01   0.03
    28   7    -0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.04  -0.05   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    32   1    -0.16   0.36   0.33     0.00   0.00   0.01    -0.01   0.02   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.19  -0.19  -0.02     0.09   0.14   0.05
    35   1     0.00   0.00  -0.01    -0.03   0.00   0.06    -0.20   0.15   0.28
    36   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.02   0.00  -0.02
    37   1     0.00   0.00   0.00    -0.04   0.00  -0.03    -0.14   0.00  -0.08
    38   1    -0.11   0.09   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
    39   1     0.11   0.03  -0.03     0.00   0.00   0.00    -0.02   0.00   0.01
    40   1     0.03  -0.05   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1023.9764              1079.2969              1108.2455
 Red. masses --      2.1146                 2.0298                 2.5396
 Frc consts  --      1.3063                 1.3931                 1.8378
 IR Inten    --     24.8873                45.8158                78.6747
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.24   0.01   0.14
     2   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.07
     3   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.05  -0.03
     4   1    -0.04  -0.01  -0.01     0.00   0.00   0.00     0.17   0.06   0.15
     5   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.01  -0.07   0.09
     6   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.18  -0.11  -0.03
     7   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.04
     8   1     0.00   0.02   0.00     0.00   0.00   0.00    -0.03  -0.06   0.09
     9   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.18  -0.01
    10   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.02  -0.06   0.10
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.15  -0.04  -0.11
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.28  -0.09  -0.18
    15   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.05  -0.07  -0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.30  -0.06   0.23     0.40  -0.05   0.11     0.00   0.00   0.00
    18   1     0.02   0.12  -0.18     0.17   0.02   0.15     0.00   0.00   0.00
    19   1     0.07   0.00   0.11     0.16  -0.05   0.11     0.00   0.00   0.00
    20   6    -0.03  -0.01  -0.09    -0.07  -0.01   0.02     0.00   0.00   0.00
    21   6     0.09   0.00   0.06     0.01   0.07   0.01     0.00   0.00   0.00
    22   1    -0.06  -0.01  -0.12     0.24  -0.12  -0.04     0.00   0.00   0.00
    23   6     0.06  -0.02   0.06    -0.07  -0.03  -0.06     0.00   0.00   0.00
    24   1    -0.24   0.22   0.19     0.28  -0.09  -0.15     0.00   0.00   0.00
    25   8    -0.01  -0.05   0.00    -0.01  -0.03   0.00     0.00   0.00   0.00
    26   6    -0.15   0.14   0.07     0.15   0.15  -0.01     0.00   0.00   0.00
    27   1    -0.02   0.14  -0.18    -0.02   0.13  -0.36     0.00   0.00   0.00
    28   7    -0.06  -0.09   0.02    -0.08  -0.13   0.02     0.00   0.00   0.00
    29   6     0.01   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.06   0.01  -0.02     0.00   0.01   0.00     0.00   0.00   0.00
    31   1    -0.14  -0.17   0.02     0.03   0.01  -0.01    -0.01  -0.01   0.00
    32   1     0.12  -0.15  -0.30    -0.13   0.29   0.31     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.33   0.26   0.08
    35   1    -0.02   0.01   0.02     0.00   0.00   0.00     0.60  -0.10   0.10
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00  -0.04
    37   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.07   0.01   0.01
    38   1    -0.32   0.24   0.11     0.20   0.12  -0.02    -0.01   0.00   0.00
    39   1     0.24   0.02  -0.11    -0.14  -0.16   0.04     0.00   0.00   0.00
    40   1     0.23   0.02  -0.07    -0.05  -0.14   0.02     0.01   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1139.3090              1154.3931              1164.4821
 Red. masses --      1.5604                 2.0307                 1.4634
 Frc consts  --      1.1934                 1.5944                 1.1692
 IR Inten    --     24.0732                 8.2016               227.5818
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.11  -0.05   0.05     0.02   0.00   0.05
     2   6     0.00   0.00   0.00     0.14   0.15  -0.02     0.02  -0.06  -0.10
     3   6     0.00   0.00   0.00    -0.07  -0.05  -0.04    -0.02   0.05   0.06
     4   1     0.00   0.00   0.00    -0.19  -0.04  -0.08     0.17  -0.02  -0.09
     5   1     0.00   0.00   0.00    -0.04   0.02  -0.05    -0.25  -0.11  -0.18
     6   1     0.00   0.00   0.00    -0.13   0.00  -0.04     0.28  -0.02   0.03
     7   6     0.00   0.00   0.00    -0.09  -0.07   0.07    -0.03   0.03   0.03
     8   1     0.00   0.00   0.00     0.07  -0.33  -0.02     0.06  -0.02  -0.10
     9   1     0.00   0.00   0.00     0.14  -0.30   0.04     0.04  -0.15   0.00
    10   1     0.00   0.00   0.00     0.10   0.30  -0.08     0.01   0.20  -0.13
    11   6     0.00   0.00   0.00     0.00   0.05   0.02     0.01   0.02   0.02
    12   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00    -0.03  -0.01  -0.02    -0.10   0.00   0.00
    14   1     0.00   0.01   0.00     0.08   0.07   0.05     0.43  -0.15   0.00
    15   1    -0.01   0.00  -0.01    -0.41   0.04  -0.13     0.49  -0.03  -0.08
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.28   0.08   0.20     0.00   0.00  -0.01     0.00   0.00   0.00
    18   1    -0.16  -0.03  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.18   0.08  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.05   0.05  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.06  -0.01   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.04  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.02  -0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.10  -0.17  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.01  -0.11   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.04  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.02  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.01  -0.09   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.30   0.22  -0.01     0.27  -0.28  -0.11
    35   1    -0.01   0.00   0.00    -0.37   0.11   0.12     0.08  -0.01   0.15
    36   8     0.00   0.00   0.00    -0.03  -0.01  -0.02    -0.02   0.00  -0.02
    37   1     0.00   0.00   0.00     0.07   0.00   0.02     0.02   0.00   0.00
    38   1     0.51   0.19  -0.03    -0.01  -0.01   0.00     0.00   0.01   0.00
    39   1     0.38   0.22  -0.08     0.00   0.00   0.00     0.00   0.01   0.00
    40   1    -0.01  -0.21   0.08     0.01   0.01   0.00     0.00  -0.01   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1192.7905              1217.9425              1235.6842
 Red. masses --      1.4929                 1.8725                 1.4571
 Frc consts  --      1.2515                 1.6365                 1.3109
 IR Inten    --    263.6312                52.7540                70.2908
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.08
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03   0.11
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04   0.12
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.02   0.12
     6   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.29  -0.09  -0.06
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.04
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.12   0.10
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.14  -0.01
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.10
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.02   0.06
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.66  -0.10   0.11
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.29   0.04  -0.16
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.14   0.04   0.25    -0.13  -0.12  -0.23     0.01   0.00   0.00
    18   1    -0.04   0.07  -0.14    -0.03  -0.10   0.13     0.00   0.00   0.01
    19   1    -0.05   0.03   0.00    -0.03   0.00  -0.12     0.01   0.00   0.00
    20   6     0.02  -0.01  -0.04     0.01   0.03   0.04     0.00   0.00   0.00
    21   6     0.01   0.06   0.09    -0.06  -0.12  -0.08     0.00   0.00   0.00
    22   1     0.14  -0.11  -0.12    -0.27   0.19   0.18     0.00   0.00   0.01
    23   6    -0.01  -0.06  -0.03     0.06   0.08   0.02     0.00   0.00   0.00
    24   1     0.09   0.03  -0.02    -0.16  -0.06   0.03     0.00   0.00   0.00
    25   8     0.02   0.02   0.00    -0.03  -0.06   0.00     0.00   0.00   0.00
    26   6    -0.09  -0.01   0.02     0.05   0.13   0.05     0.00   0.00   0.00
    27   1     0.00   0.06   0.06     0.02  -0.13   0.05     0.00   0.00  -0.01
    28   7     0.11   0.03  -0.05     0.04  -0.06  -0.02     0.00   0.00   0.00
    29   6     0.00  -0.01   0.00    -0.02   0.05  -0.03     0.00   0.00   0.00
    30   8     0.01   0.00  -0.01     0.04   0.01  -0.01     0.00   0.00   0.00
    31   1    -0.09  -0.10   0.02     0.08   0.06  -0.02     0.00   0.00   0.00
    32   1    -0.02   0.13   0.05     0.08  -0.20  -0.10     0.00   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01   0.00     0.00   0.00   0.00     0.11   0.11   0.11
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03  -0.40
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.01   0.03
    38   1    -0.14   0.06   0.05     0.04   0.38   0.13     0.00   0.01   0.00
    39   1    -0.42  -0.04   0.30    -0.24  -0.05   0.21     0.01   0.01   0.00
    40   1    -0.62  -0.20   0.14    -0.45  -0.25   0.12     0.00  -0.01   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1242.3897              1243.0169              1258.7517
 Red. masses --      1.7277                 1.8023                 1.5530
 Frc consts  --      1.5712                 1.6407                 1.4498
 IR Inten    --    162.1924                81.3542                14.7048
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.05   0.01     0.00   0.00   0.00     0.00   0.01   0.00
     2   6    -0.09   0.01  -0.04     0.00   0.00   0.00     0.01  -0.02   0.01
     3   6     0.03  -0.02   0.04     0.00   0.00   0.00     0.00   0.01   0.00
     4   1    -0.07  -0.03  -0.05     0.00   0.00  -0.01     0.03   0.01   0.01
     5   1     0.05   0.08  -0.03     0.00   0.00   0.00    -0.02  -0.02   0.00
     6   1     0.15   0.12   0.05     0.01   0.01   0.00    -0.01  -0.03  -0.01
     7   6     0.05  -0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
     8   1    -0.02   0.18  -0.02     0.00   0.01   0.00     0.00  -0.02   0.01
     9   1    -0.10  -0.03   0.00     0.00  -0.01   0.00     0.02   0.04   0.00
    10   1    -0.06  -0.15  -0.01     0.00   0.00   0.00     0.01   0.01   0.01
    11   6     0.04  -0.04   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.07   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.32   0.06   0.12    -0.02   0.01   0.00    -0.01   0.01   0.01
    15   1    -0.32   0.05  -0.18    -0.02   0.00   0.00    -0.04   0.00  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.19  -0.13  -0.06    -0.22   0.15  -0.30
    18   1     0.00   0.00   0.00     0.11  -0.07   0.25     0.04   0.09  -0.12
    19   1     0.00   0.00   0.00     0.14  -0.05  -0.17     0.06  -0.03   0.36
    20   6     0.00   0.00   0.00    -0.07   0.06   0.01    -0.01  -0.09   0.02
    21   6     0.00   0.00   0.00     0.12  -0.09   0.00    -0.03   0.11  -0.08
    22   1     0.00   0.00   0.00    -0.02   0.09   0.24     0.01  -0.07  -0.21
    23   6     0.00   0.00   0.00    -0.04   0.07  -0.03     0.02  -0.05   0.05
    24   1     0.00   0.00   0.00     0.10  -0.13  -0.11    -0.10   0.18   0.13
    25   8     0.00   0.00   0.00     0.07   0.07  -0.01     0.03   0.03   0.00
    26   6     0.00   0.00   0.00    -0.06  -0.07   0.05     0.04  -0.03   0.06
    27   1     0.00   0.00   0.00    -0.02  -0.09  -0.26    -0.02   0.13   0.03
    28   7     0.00   0.00   0.00    -0.01   0.02  -0.03    -0.03  -0.01  -0.02
    29   6     0.00   0.00   0.00    -0.02  -0.04  -0.04    -0.02  -0.02  -0.03
    30   8     0.00   0.00   0.00    -0.04  -0.02   0.02    -0.02  -0.01   0.01
    31   1     0.00   0.00   0.00    -0.29  -0.29   0.07    -0.13  -0.13   0.03
    32   1     0.00   0.00   0.00    -0.07   0.01   0.20     0.04   0.06  -0.16
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.13  -0.06  -0.05    -0.01   0.00   0.00     0.01  -0.05   0.01
    35   1    -0.14   0.07  -0.37     0.00   0.00   0.01    -0.04   0.02   0.01
    36   8    -0.13   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.55   0.02   0.24     0.00   0.00   0.00     0.01   0.00   0.00
    38   1     0.00   0.00   0.00     0.05   0.21   0.13     0.30   0.25   0.12
    39   1    -0.01   0.00   0.00     0.33   0.30  -0.03     0.26   0.25   0.00
    40   1    -0.01   0.00   0.00    -0.17  -0.21   0.11    -0.20  -0.27   0.12
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1259.0450              1280.2969              1284.0669
 Red. masses --      1.7106                 1.5874                 1.7493
 Frc consts  --      1.5976                 1.5330                 1.6994
 IR Inten    --     15.0101               105.7998               106.7449
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.06  -0.04    -0.10  -0.07  -0.05     0.02   0.01   0.01
     2   6    -0.08   0.13  -0.08     0.04   0.03   0.03    -0.01  -0.01  -0.01
     3   6     0.04  -0.08   0.03     0.00  -0.01  -0.04     0.00   0.00   0.01
     4   1    -0.27  -0.06  -0.11    -0.03   0.02   0.05     0.01   0.00  -0.01
     5   1     0.18   0.19  -0.03     0.05   0.00   0.04    -0.01   0.00  -0.01
     6   1     0.06   0.22   0.06    -0.15  -0.04  -0.04     0.03   0.01   0.01
     7   6     0.05  -0.03   0.09    -0.02   0.00   0.01     0.00   0.00   0.00
     8   1     0.04   0.18  -0.11     0.01  -0.10   0.02     0.00   0.02   0.00
     9   1    -0.17  -0.37   0.04     0.03  -0.04   0.00     0.00   0.01   0.00
    10   1    -0.13  -0.11  -0.13     0.01   0.04   0.00     0.00  -0.01   0.00
    11   6    -0.01   0.01  -0.02     0.02   0.02   0.05     0.00   0.00  -0.01
    12   8    -0.03   0.00   0.01     0.08   0.00  -0.01    -0.01   0.00   0.00
    13   7    -0.03   0.02   0.01     0.02   0.04   0.00     0.00  -0.01   0.00
    14   1     0.08  -0.09  -0.04    -0.35  -0.08  -0.15     0.05   0.02   0.03
    15   1     0.31  -0.02   0.03     0.44  -0.05   0.23    -0.10   0.01  -0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.02  -0.04     0.01   0.01  -0.01     0.04   0.03  -0.03
    18   1     0.01   0.01  -0.01     0.01   0.00   0.01     0.08   0.02   0.05
    19   1     0.01   0.00   0.05     0.02  -0.01   0.01     0.10  -0.04   0.05
    20   6     0.00  -0.01   0.00    -0.01   0.00   0.00    -0.04   0.00   0.00
    21   6     0.00   0.02  -0.01     0.01   0.00   0.00     0.08   0.02   0.00
    22   1     0.00  -0.01  -0.03     0.01  -0.01   0.00     0.07  -0.03   0.01
    23   6     0.00  -0.01   0.01    -0.01   0.00   0.00    -0.03   0.00  -0.01
    24   1    -0.01   0.02   0.02     0.01   0.00   0.00     0.07   0.01  -0.02
    25   8     0.00   0.00   0.00    -0.02  -0.01   0.01    -0.11  -0.08   0.03
    26   6     0.01   0.00   0.01    -0.01  -0.02   0.01    -0.05  -0.09   0.04
    27   1     0.00   0.02   0.00     0.00   0.00  -0.02    -0.02   0.02  -0.12
    28   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.03  -0.04
    29   6     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.05   0.01
    30   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.08   0.03  -0.04
    31   1    -0.01  -0.01   0.00     0.09   0.09  -0.02     0.53   0.57  -0.10
    32   1     0.01   0.01  -0.02    -0.01   0.01   0.01    -0.04   0.07   0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10   0.40  -0.06     0.21   0.10   0.05    -0.04  -0.03  -0.01
    35   1     0.33  -0.15  -0.06     0.18  -0.13   0.17    -0.05   0.03  -0.03
    36   8     0.04   0.00   0.02    -0.10  -0.01  -0.02     0.02   0.00   0.00
    37   1    -0.14  -0.01  -0.06     0.53   0.01   0.25    -0.10   0.00  -0.05
    38   1     0.04   0.03   0.02     0.02   0.00   0.01     0.06  -0.04   0.05
    39   1     0.04   0.04   0.00     0.06   0.05  -0.01     0.27   0.27  -0.02
    40   1    -0.02  -0.04   0.02    -0.03  -0.04   0.02    -0.15  -0.19   0.09
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1349.2135              1350.6022              1412.9633
 Red. masses --      1.3483                 1.6098                 1.3122
 Frc consts  --      1.4461                 1.7301                 1.5435
 IR Inten    --      0.4606                 1.9620                11.1509
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.12   0.07   0.09     0.01   0.02   0.00
     2   6     0.00   0.00   0.00     0.09  -0.06  -0.04    -0.13  -0.04   0.00
     3   6     0.00   0.00   0.00    -0.03   0.02  -0.01     0.01   0.00  -0.06
     4   1     0.00   0.00   0.00     0.09   0.00  -0.03     0.10   0.06   0.19
     5   1     0.00   0.00   0.00    -0.03  -0.01   0.01     0.15   0.02   0.17
     6   1     0.00   0.00   0.00     0.01  -0.08  -0.02    -0.04   0.01  -0.05
     7   6     0.00   0.00   0.00    -0.04   0.02   0.05     0.03   0.00   0.01
     8   1     0.00   0.00   0.00     0.07  -0.07  -0.11    -0.02   0.12   0.01
     9   1     0.00   0.00   0.00     0.11  -0.16   0.02    -0.11   0.01   0.01
    10   1     0.00   0.00   0.00     0.01   0.14  -0.05    -0.02   0.00  -0.08
    11   6     0.00   0.00   0.00     0.02  -0.07   0.04     0.01   0.01   0.04
    12   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.03  -0.02  -0.01     0.01  -0.03   0.00
    14   1     0.00   0.00   0.00    -0.02   0.09   0.05     0.04   0.04   0.05
    15   1     0.00   0.00   0.00    -0.21   0.00   0.01    -0.19   0.01  -0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.23   0.13   0.41     0.00   0.00  -0.01     0.00   0.00   0.00
    18   1    -0.07  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.05   0.03  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.06  -0.06  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.13  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.02  -0.07   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.03  -0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.09   0.10   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.03   0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.09   0.40  -0.01     0.82   0.15   0.06
    35   1     0.01   0.00  -0.01     0.53  -0.17  -0.54     0.09   0.02   0.26
    36   8     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00  -0.02
    37   1     0.00   0.00   0.00    -0.12   0.01  -0.07    -0.11   0.00  -0.06
    38   1    -0.67   0.37   0.20     0.01  -0.01   0.00     0.00   0.00   0.00
    39   1     0.14   0.07  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01  -0.09   0.04     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1415.2678              1418.6441              1419.7401
 Red. masses --      1.4406                 1.3806                 1.5252
 Frc consts  --      1.7001                 1.6371                 1.8113
 IR Inten    --      7.2791                 2.4128                28.4073
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.03
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.14   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.02   0.02
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.07  -0.05
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.12   0.02
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.06
     8   1     0.00   0.00   0.00     0.00   0.01  -0.01    -0.04  -0.16   0.18
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.05
    10   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00  -0.16   0.16
    11   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.04  -0.01   0.12
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11   0.16   0.74     0.71  -0.25   0.09     0.03  -0.01   0.00
    18   1     0.02  -0.11   0.18    -0.10  -0.13   0.03     0.00   0.00   0.00
    19   1     0.08   0.01  -0.01    -0.12   0.07   0.06    -0.01   0.00   0.00
    20   6     0.00   0.05   0.01     0.04   0.02  -0.02     0.00   0.00   0.00
    21   6     0.02  -0.03  -0.16    -0.13   0.04  -0.01    -0.01   0.00   0.00
    22   1    -0.06  -0.03  -0.06    -0.08   0.05  -0.07     0.00   0.00   0.00
    23   6    -0.01  -0.04   0.03     0.04   0.03   0.01     0.00   0.00   0.00
    24   1    -0.04   0.15   0.09    -0.08  -0.14  -0.02     0.00  -0.01   0.00
    25   8     0.00  -0.02  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.02   0.03   0.04     0.06  -0.04   0.04     0.00   0.00   0.00
    27   1     0.00  -0.16   0.10     0.01  -0.03   0.11     0.00   0.00   0.00
    28   7     0.00  -0.01  -0.02    -0.03   0.02  -0.04     0.00   0.00   0.00
    29   6     0.01   0.04   0.03     0.00   0.02   0.01     0.00   0.00   0.00
    30   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.10  -0.12   0.01    -0.03  -0.04   0.01     0.00   0.00   0.00
    32   1    -0.02   0.18  -0.02     0.05  -0.10  -0.07     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.03   0.00     0.16  -0.73  -0.05
    35   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.30  -0.12  -0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.05
    37   1     0.00   0.00   0.00     0.02   0.00   0.01    -0.30   0.00  -0.17
    38   1     0.27  -0.30  -0.10    -0.16  -0.32  -0.01    -0.01  -0.02   0.00
    39   1     0.04   0.06   0.02     0.23   0.20  -0.06     0.01   0.01   0.00
    40   1    -0.05  -0.03   0.00    -0.09  -0.18   0.07     0.00  -0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1435.2640              1446.3674              1462.3590
 Red. masses --      1.4389                 1.3952                 1.2707
 Frc consts  --      1.7464                 1.7196                 1.6011
 IR Inten    --     56.8168                50.3718                15.8877
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.05  -0.03     0.00   0.00   0.00     0.00  -0.01  -0.01
     2   6     0.03   0.05   0.00     0.00   0.00   0.00     0.03   0.03   0.01
     3   6     0.00  -0.02   0.01     0.00   0.00   0.00    -0.11  -0.05  -0.03
     4   1     0.00  -0.02  -0.04     0.00   0.00   0.00     0.41  -0.05   0.19
     5   1    -0.01   0.06  -0.09     0.00   0.00   0.00     0.28   0.30   0.23
     6   1    -0.04   0.05   0.02     0.00   0.00   0.00     0.45   0.20  -0.03
     7   6    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.02  -0.08   0.01
     8   1    -0.01  -0.02   0.01     0.00   0.00   0.00    -0.09   0.25  -0.12
     9   1     0.04   0.02   0.00     0.00   0.00   0.00     0.05   0.31   0.06
    10   1     0.02  -0.01   0.04     0.00   0.00   0.00     0.14   0.24  -0.11
    11   6    -0.05   0.02  -0.13     0.00   0.00  -0.01     0.00   0.00   0.01
    12   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.06   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    14   1     0.24   0.09   0.15     0.01   0.00   0.01     0.00  -0.03  -0.02
    15   1    -0.34   0.00  -0.13    -0.01   0.00  -0.01     0.05   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.01    -0.39   0.10  -0.24     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.02   0.08  -0.08     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01  -0.03  -0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.04  -0.02   0.06     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.06  -0.02   0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.02   0.04  -0.01     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.05  -0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.06   0.08   0.03     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.01   0.05  -0.07     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.00  -0.05     0.00   0.00   0.00
    29   6     0.00  -0.01   0.00     0.01   0.10   0.04     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    31   1     0.01   0.01   0.00    -0.18  -0.22   0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.02  -0.02   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.22  -0.02     0.00   0.00   0.00    -0.13  -0.05  -0.01
    35   1     0.57  -0.08   0.47     0.02   0.00   0.02     0.01  -0.02  -0.01
    36   8     0.01   0.00   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.30   0.00   0.17     0.01   0.00   0.01     0.00   0.00   0.00
    38   1     0.02   0.02   0.00    -0.40  -0.59  -0.12     0.00   0.00   0.00
    39   1    -0.01  -0.01   0.00     0.16   0.15  -0.04     0.00   0.00   0.00
    40   1     0.00   0.01   0.00    -0.13  -0.19   0.06     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1466.6776              1482.0180              1487.1499
 Red. masses --      1.2634                 1.2402                 1.2455
 Frc consts  --      1.6012                 1.6049                 1.6230
 IR Inten    --      9.0993                 7.8875                 6.5415
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.07   0.02   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.27   0.02  -0.12     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.18  -0.15  -0.21     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.32  -0.06   0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00  -0.11   0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.13   0.39  -0.17     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02   0.49   0.10     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.18   0.36  -0.24     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.01   0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.03  -0.01  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.02  -0.09     0.00   0.00   0.00    -0.09   0.01  -0.05
    18   1     0.16  -0.18   0.23     0.00   0.00   0.00     0.23  -0.23   0.33
    19   1     0.09   0.06   0.32     0.00   0.00   0.00     0.20   0.06   0.41
    20   6    -0.02   0.01  -0.08     0.00   0.00   0.00    -0.03   0.03  -0.11
    21   6    -0.01   0.01   0.04     0.00   0.00   0.00     0.02  -0.01   0.02
    22   1    -0.26   0.10   0.37     0.00   0.00   0.00     0.26  -0.08  -0.20
    23   6     0.06  -0.06  -0.08     0.00   0.00   0.00    -0.05   0.05   0.05
    24   1    -0.31   0.34   0.12     0.00   0.00   0.00     0.23  -0.22  -0.09
    25   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    27   1    -0.07  -0.03   0.30     0.00   0.00   0.00    -0.10  -0.12   0.41
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.02   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.03   0.00     0.00   0.00   0.00    -0.03  -0.04   0.00
    32   1    -0.04   0.23   0.39     0.00   0.00   0.00     0.01  -0.23  -0.24
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.06  -0.09  -0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.07  -0.03  -0.06     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.05   0.00  -0.03     0.00   0.00   0.00
    38   1    -0.05   0.02   0.00     0.00   0.00   0.00    -0.08   0.04   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.03   0.02
    40   1     0.02   0.04  -0.02     0.00   0.00   0.00    -0.01   0.02  -0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1520.7302              1523.8110              1528.3984
 Red. masses --      1.9416                 2.2166                 1.2090
 Frc consts  --      2.6456                 3.0325                 1.6640
 IR Inten    --     98.3977               127.8687                34.5255
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.14   0.00  -0.14     0.00   0.00   0.01     0.00   0.00   0.00
     5   1    -0.01  -0.11   0.15     0.00   0.00  -0.01     0.00   0.00   0.00
     6   1     0.10  -0.22  -0.02    -0.01   0.01   0.00     0.00   0.00   0.00
     7   6    -0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.07  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.18  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.03  -0.01   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.08   0.01   0.19     0.00   0.00  -0.01     0.00   0.00   0.00
    12   8    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.20  -0.02   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.10   0.02  -0.13    -0.02   0.00   0.00    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.10  -0.01   0.02     0.06  -0.01   0.05
    18   1     0.00   0.00   0.00    -0.21  -0.22   0.06     0.37   0.37  -0.08
    19   1    -0.01   0.00   0.00    -0.29   0.13   0.15     0.27  -0.17  -0.31
    20   6     0.00   0.00   0.00     0.03   0.00   0.00    -0.04  -0.02   0.01
    21   6     0.00   0.00   0.00     0.00   0.02   0.00    -0.01   0.01   0.00
    22   1     0.00   0.00   0.00     0.09  -0.02   0.27    -0.08   0.00  -0.30
    23   6     0.00   0.00   0.00    -0.03  -0.02  -0.02     0.03   0.01   0.00
    24   1     0.00   0.00   0.00     0.18   0.25   0.03    -0.32  -0.26  -0.01
    25   8     0.00   0.00   0.00    -0.01  -0.10  -0.03     0.00  -0.04  -0.01
    26   6     0.00   0.00   0.00     0.00  -0.13  -0.06     0.01  -0.05  -0.02
    27   1     0.00   0.00   0.00     0.05   0.11  -0.23    -0.07   0.04   0.30
    28   7     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.01
    29   6     0.00   0.01   0.00     0.02   0.26   0.07     0.00   0.10   0.03
    30   8     0.00   0.00   0.00     0.00  -0.03  -0.01     0.00  -0.01   0.00
    31   1    -0.01  -0.01   0.00    -0.24  -0.32   0.02    -0.09  -0.12   0.01
    32   1     0.00   0.00   0.00    -0.01  -0.02  -0.10    -0.02   0.03   0.27
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.39   0.25   0.01     0.01  -0.01   0.00     0.00   0.00   0.00
    35   1     0.18   0.03   0.56     0.00   0.00  -0.01     0.00   0.00   0.00
    36   8    -0.02   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.24  -0.01  -0.15     0.01   0.00   0.01     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.08   0.46   0.12     0.02   0.16   0.04
    39   1     0.00   0.00   0.00    -0.04  -0.09  -0.03    -0.01  -0.03  -0.02
    40   1     0.00   0.00   0.00     0.10   0.05  -0.01     0.04   0.02  -0.01
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1531.2710              1544.0895              1546.5432
 Red. masses --      1.0422                 1.0571                 1.0587
 Frc consts  --      1.4397                 1.4849                 1.4919
 IR Inten    --      0.3960                 4.4216                11.9835
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01    -0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00     0.02   0.03  -0.01     0.00   0.00   0.00
     3   6    -0.02   0.01   0.03    -0.01   0.03  -0.03     0.00   0.00   0.00
     4   1     0.22  -0.13  -0.41    -0.36   0.08   0.04     0.00   0.00   0.00
     5   1     0.13   0.29  -0.07     0.00  -0.34   0.45     0.00   0.00   0.00
     6   1    -0.13  -0.31   0.00     0.39  -0.23  -0.06     0.00   0.00   0.00
     7   6     0.02  -0.01  -0.03     0.03  -0.01   0.00     0.00   0.00   0.00
     8   1    -0.23   0.10   0.45    -0.03  -0.14   0.23     0.00   0.00   0.00
     9   1    -0.35  -0.19  -0.05    -0.39   0.06   0.01     0.00   0.00   0.00
    10   1     0.23   0.24   0.05    -0.03   0.11  -0.26     0.00   0.00   0.00
    11   6     0.00   0.00   0.01    -0.01   0.00  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01  -0.01     0.01   0.02   0.01     0.00   0.00   0.00
    15   1     0.00   0.00  -0.01    -0.02  -0.01   0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.05  -0.07
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.18  -0.17
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.39  -0.13  -0.04
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.03
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.34   0.10   0.16
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.04   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.42   0.09  -0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.35   0.09
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.36  -0.38
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.06   0.01    -0.05  -0.07  -0.02     0.00   0.00   0.00
    35   1    -0.01   0.00   0.01     0.06  -0.02  -0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    37   1    -0.01   0.00  -0.01     0.04   0.00   0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.01
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04  -0.02
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1551.0480              1552.0295              1557.2016
 Red. masses --      1.0675                 1.0443                 1.0434
 Frc consts  --      1.5130                 1.4821                 1.4907
 IR Inten    --      8.6656                16.4205                16.9672
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.02  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.15   0.11   0.38     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.15  -0.24  -0.02     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.07   0.33   0.02     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01  -0.01  -0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.26   0.30   0.27     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.05  -0.31  -0.06     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.33   0.19   0.37     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.10  -0.04   0.07     0.00   0.00   0.00    -0.01  -0.03   0.03
    18   1     0.23   0.23  -0.06     0.00   0.00   0.00     0.39   0.02   0.21
    19   1     0.12  -0.10  -0.23     0.00   0.00   0.00    -0.38   0.06  -0.21
    20   6    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00  -0.04  -0.01
    21   6    -0.05   0.00  -0.03     0.00   0.00   0.00     0.00  -0.03   0.00
    22   1     0.41  -0.08   0.43     0.00   0.00   0.00    -0.23   0.07   0.05
    23   6    -0.03   0.00  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.02
    24   1     0.10   0.44   0.09     0.00   0.00   0.00     0.26  -0.01  -0.04
    25   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.01
    27   1    -0.04   0.04   0.21     0.00   0.00   0.00    -0.05   0.57   0.17
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.02   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.02   0.00     0.00   0.00   0.00     0.01   0.02   0.00
    32   1     0.01  -0.41  -0.09     0.00   0.00   0.00     0.02   0.25  -0.24
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.04   0.08  -0.03     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    38   1     0.03  -0.02   0.00     0.00   0.00   0.00    -0.02  -0.02   0.00
    39   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.04   0.01  -0.03
    40   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.01  -0.04   0.02
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1558.5070              1703.9190              1706.2608
 Red. masses --      1.1087                 1.0938                 1.1006
 Frc consts  --      1.5867                 1.8710                 1.8879
 IR Inten    --      5.8278                73.9429               137.6133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.03     0.01  -0.01  -0.01     0.00   0.00   0.00
     2   6    -0.05   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.15  -0.04  -0.30     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.13  -0.03   0.31     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.17  -0.42  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.05   0.27  -0.21    -0.02   0.04  -0.01    -0.01   0.01   0.00
     9   1     0.46  -0.10  -0.01     0.02   0.00   0.00     0.01   0.00   0.00
    10   1     0.12  -0.09   0.37     0.02   0.01   0.02     0.01   0.00   0.01
    11   6    -0.02   0.00  -0.04     0.02   0.00   0.00     0.01   0.00   0.00
    12   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.02  -0.02  -0.06    -0.01  -0.01  -0.02
    14   1    -0.05  -0.02  -0.03     0.18   0.54   0.35     0.05   0.16   0.10
    15   1     0.04   0.00   0.01     0.07  -0.20   0.65     0.02  -0.06   0.19
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.00   0.01    -0.05   0.01  -0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.02  -0.01  -0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.01
    27   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.04   0.00
    28   7     0.00   0.00   0.00     0.00   0.02   0.00     0.00  -0.07  -0.01
    29   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.03   0.01  -0.01
    30   8     0.00   0.00   0.00     0.01   0.00   0.00    -0.02   0.00   0.01
    31   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.01   0.00
    32   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.02   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.15  -0.10  -0.01     0.00   0.02   0.00     0.00   0.00   0.00
    35   1    -0.02  -0.01  -0.10    -0.03   0.01   0.00    -0.01   0.00   0.00
    36   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.05   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.03   0.00   0.00
    39   1     0.00   0.00   0.00    -0.03  -0.14  -0.13     0.09   0.49   0.45
    40   1     0.00   0.00   0.00     0.06  -0.17   0.09    -0.20   0.57  -0.30
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1781.2199              1814.0430              3109.5758
 Red. masses --      8.9148                 9.6919                 1.0382
 Frc consts  --     16.6647                18.7912                 5.9146
 IR Inten    --   1106.9881               556.9918                33.4891
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.05  -0.01   0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     5   1     0.00   0.01   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
     6   1    -0.01   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00   0.04   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    11   6     0.11   0.01  -0.04     0.68   0.05  -0.20     0.00   0.00   0.00
    12   8    -0.07   0.00   0.02    -0.41  -0.03   0.11     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.02   0.01    -0.14  -0.13  -0.12     0.00   0.00   0.00
    15   1    -0.04  -0.01   0.03    -0.01   0.05  -0.15     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.01   0.00   0.00    -0.01  -0.03   0.01
    18   1    -0.01   0.02  -0.03     0.00   0.00   0.00     0.22  -0.32  -0.33
    19   1     0.03   0.00   0.00    -0.01   0.00   0.00     0.19   0.61  -0.12
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.04
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.24   0.03
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.07  -0.22
    25   8    -0.07  -0.04   0.02     0.01   0.01   0.00     0.00   0.00   0.00
    26   6    -0.06   0.04   0.05     0.01  -0.01  -0.01     0.00   0.00   0.00
    27   1     0.00  -0.03   0.02     0.00   0.01   0.00    -0.38  -0.02  -0.05
    28   7     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.60   0.10  -0.30    -0.10  -0.02   0.05     0.00   0.00   0.00
    30   8    -0.35  -0.06   0.18     0.06   0.01  -0.03     0.00   0.00   0.00
    31   1     0.28   0.32  -0.04    -0.05  -0.05   0.01     0.00   0.00   0.00
    32   1     0.01  -0.01  -0.02     0.00   0.00   0.00     0.19   0.01   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.01   0.00     0.06  -0.04   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.03   0.00   0.02     0.00   0.00   0.00
    36   8    -0.01   0.00   0.00    -0.07   0.00   0.00     0.00   0.00   0.00
    37   1     0.06   0.00   0.03     0.38   0.01   0.20     0.00   0.00   0.00
    38   1    -0.04   0.01   0.02     0.01   0.00   0.00     0.00   0.00  -0.01
    39   1    -0.05  -0.19  -0.15     0.02   0.03   0.02     0.00   0.00   0.00
    40   1     0.01  -0.26   0.13    -0.01   0.04  -0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.2086              3114.4740              3116.5741
 Red. masses --      1.0377                 1.0376                 1.0751
 Frc consts  --      5.9220                 5.9299                 6.1526
 IR Inten    --     41.0866                22.6406                20.5414
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.07
     3   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.01
     4   1    -0.02  -0.17   0.04     0.00   0.00   0.00     0.03   0.30  -0.07
     5   1    -0.12   0.08   0.07     0.00   0.00   0.00     0.20  -0.15  -0.11
     6   1     0.00   0.01  -0.10     0.00   0.00   0.00     0.00  -0.01   0.10
     7   6     0.02   0.04  -0.01     0.00   0.00   0.00     0.01   0.01   0.01
     8   1    -0.54  -0.22  -0.24     0.00   0.00   0.00    -0.18  -0.07  -0.08
     9   1     0.00  -0.07   0.57     0.00   0.00   0.00     0.00   0.00   0.03
    10   1     0.33  -0.22  -0.17     0.00   0.00   0.00     0.11  -0.07  -0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01  -0.04   0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.09  -0.13  -0.14     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.09   0.27  -0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.18   0.57  -0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01  -0.03  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.10  -0.16   0.50     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.16  -0.01  -0.02     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.43  -0.03  -0.07     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01  -0.10     0.00   0.00   0.00    -0.04  -0.07   0.86
    35   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.03   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01  -0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3121.2537              3149.2650              3154.3568
 Red. masses --      1.0468                 1.0854                 1.0862
 Frc consts  --      6.0085                 6.3426                 6.3678
 IR Inten    --     25.3958                 1.7249                 1.9985
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.04  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.07   0.57  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.37  -0.26  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01  -0.04   0.41     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.08  -0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.02   0.17     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.04  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.24   0.66  -0.10     0.18   0.48  -0.07
    18   1     0.00   0.00   0.00     0.09  -0.12  -0.12     0.08  -0.10  -0.11
    19   1     0.00   0.00   0.00    -0.04  -0.14   0.03    -0.05  -0.17   0.04
    20   6     0.00   0.00   0.00     0.01   0.02   0.01     0.01   0.02   0.01
    21   6     0.00   0.00   0.00    -0.02  -0.06   0.01    -0.01  -0.04   0.01
    22   1     0.00   0.00   0.00    -0.04  -0.12   0.01    -0.05  -0.15   0.02
    23   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.01   0.02  -0.01
    24   1     0.00   0.00   0.00     0.03  -0.03   0.12     0.03  -0.03   0.11
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.02  -0.05     0.01  -0.02   0.06
    27   1     0.00   0.00   0.00    -0.12   0.00  -0.01    -0.11   0.00  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.10   0.00  -0.02    -0.07   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.03  -0.43     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.02  -0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.06  -0.18   0.58    -0.08   0.23  -0.74
    39   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3158.4309              3171.9647              3174.1889
 Red. masses --      1.0840                 1.1010                 1.1018
 Frc consts  --      6.3714                 6.5266                 6.5407
 IR Inten    --      3.1722                26.5764                50.1540
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.02   0.00
     5   1     0.04  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.03     0.00   0.00   0.00     0.00   0.00  -0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.00  -0.06
     8   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.62   0.27   0.27
     9   1     0.00   0.00   0.02     0.00   0.00   0.00    -0.02  -0.08   0.59
    10   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.22  -0.16  -0.13
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.07   0.20  -0.03     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.26   0.35   0.38     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.18   0.55  -0.12     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.07  -0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.10  -0.32   0.04     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02   0.03  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.05  -0.07   0.24     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.22  -0.01   0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.15   0.00  -0.03     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.05     0.00   0.00   0.00     0.00  -0.01   0.11
    35   1     0.28   0.95  -0.08     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3180.8335              3180.9113              3188.9704
 Red. masses --      1.1002                 1.1025                 1.1019
 Frc consts  --      6.5586                 6.5722                 6.6022
 IR Inten    --     70.4065                42.4143                38.0999
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6     0.00   0.00   0.00     0.04  -0.08  -0.01     0.00   0.01  -0.01
     4   1     0.00  -0.01   0.00     0.08   0.63  -0.16    -0.01  -0.08   0.02
     5   1     0.01  -0.01  -0.01    -0.55   0.37   0.31     0.04  -0.03  -0.02
     6   1     0.00   0.00   0.00     0.01  -0.01  -0.06     0.00  -0.01   0.09
     7   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.06   0.03   0.06
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.04   0.05
     9   1     0.00   0.00   0.00     0.00   0.01  -0.06    -0.01   0.08  -0.51
    10   1     0.00   0.00   0.00     0.06  -0.04  -0.03     0.63  -0.44  -0.31
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.13   0.37  -0.06     0.00   0.01   0.00     0.00   0.00   0.00
    18   1    -0.13   0.17   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.06   0.19  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.17   0.57  -0.06     0.00   0.01   0.00     0.00   0.00   0.00
    23   6    -0.01  -0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.11   0.15  -0.54     0.00   0.00  -0.01     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.11  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.01  -0.09
    35   1     0.00   0.00   0.00     0.01   0.05   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3189.2110              3191.5764              3209.8524
 Red. masses --      1.1024                 1.1011                 1.1007
 Frc consts  --      6.6062                 6.6080                 6.6819
 IR Inten    --      9.7442                63.8232                31.8594
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.09
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.26   0.05
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.17   0.12
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.09   0.89
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.06
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03   0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.05   0.13  -0.02     0.00   0.00   0.00
    18   1    -0.14   0.22   0.22     0.12  -0.18  -0.19     0.00   0.00   0.00
    19   1    -0.01  -0.08   0.01     0.03   0.13  -0.03     0.00   0.00   0.00
    20   6     0.06  -0.01  -0.01    -0.06   0.00   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    22   1     0.02   0.09  -0.02     0.04   0.18  -0.03     0.00   0.00   0.00
    23   6    -0.06   0.00  -0.04    -0.06  -0.01  -0.03     0.00   0.00   0.00
    24   1     0.06  -0.11   0.36     0.04  -0.08   0.26     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.58  -0.03  -0.09     0.62   0.03   0.10     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.60   0.03   0.09     0.59   0.03   0.09     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.11
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3600.7000              3615.0282              3671.9049
 Red. masses --      1.0538                 1.0539                 1.0915
 Frc consts  --      8.0497                 8.1151                 8.6710
 IR Inten    --     39.5152                39.7209                68.9921
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.04  -0.05     0.00   0.00   0.00     0.01   0.07  -0.04
    14   1    -0.08  -0.30   0.44     0.00   0.00   0.01    -0.14  -0.44   0.71
    15   1     0.07   0.81   0.21     0.00   0.01   0.00    -0.03  -0.50  -0.15
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.02   0.05   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    39   1    -0.01   0.01  -0.01     0.42  -0.50   0.52     0.00   0.00   0.00
    40   1     0.00   0.00   0.01    -0.06  -0.24  -0.49     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3680.9508              3879.6521              3886.4059
 Red. masses --      1.0915                 1.0654                 1.0653
 Frc consts  --      8.7132                 9.4482                 9.4801
 IR Inten    --     87.6018               269.9769               227.8926
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.03  -0.04  -0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02   0.00   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.54   0.65   0.53    -0.01   0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.06
    37   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.39   0.07  -0.92
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.28   0.34  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.06  -0.39  -0.74     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3047.656939894.27703**********
           X            0.99987  -0.01393  -0.00856
           Y            0.01418   0.99945   0.03010
           Z            0.00814  -0.03021   0.99951
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02842     0.00875     0.00782
 Rotational constants (GHZ):           0.59217     0.18240     0.16287
 Zero-point vibrational energy     914278.3 (Joules/Mol)
                                  218.51776 (Kcal/Mol)
 Warning -- explicit consideration of  35 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     27.20    37.79    46.62    57.12    93.89
          (Kelvin)            111.51   125.68   150.43   159.71   185.26
                              206.79   228.45   244.06   277.53   294.19
                              303.52   333.72   343.21   355.43   359.68
                              366.48   400.65   427.86   433.57   510.88
                              521.14   591.23   603.86   660.66   675.55
                              777.08   789.03   800.52   817.98   863.08
                              896.84   922.04   945.76   985.23  1009.91
                             1097.93  1108.42  1232.07  1238.78  1331.24
                             1335.15  1400.80  1402.24  1446.07  1449.40
                             1458.35  1473.27  1552.87  1594.52  1639.21
                             1660.91  1675.43  1716.16  1752.35  1777.87
                             1787.52  1788.42  1811.06  1811.48  1842.06
                             1847.48  1941.21  1943.21  2032.94  2036.25
                             2041.11  2042.69  2065.02  2081.00  2104.01
                             2110.22  2132.29  2139.67  2187.99  2192.42
                             2199.02  2203.15  2221.60  2225.13  2231.61
                             2233.02  2240.46  2242.34  2451.56  2454.93
                             2562.77  2610.00  4473.98  4477.77  4481.03
                             4484.05  4490.78  4531.08  4538.41  4544.27
                             4563.74  4566.94  4576.50  4576.62  4588.21
                             4588.56  4591.96  4618.26  5180.60  5201.21
                             5283.05  5296.06  5581.95  5591.66
 
 Zero-point correction=                           0.348230 (Hartree/Particle)
 Thermal correction to Energy=                    0.370710
 Thermal correction to Enthalpy=                  0.371654
 Thermal correction to Gibbs Free Energy=         0.293740
 Sum of electronic and zero-point Energies=          -2904.761479
 Sum of electronic and thermal Energies=             -2904.738999
 Sum of electronic and thermal Enthalpies=           -2904.738055
 Sum of electronic and thermal Free Energies=        -2904.815969
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.624             79.993            163.984
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.168
 Vibrational            230.847             74.031             85.143
 Vibration     1          0.593              1.986              6.746
 Vibration     2          0.593              1.985              6.093
 Vibration     3          0.594              1.983              5.677
 Vibration     4          0.594              1.981              5.274
 Vibration     5          0.597              1.971              4.292
 Vibration     6          0.599              1.964              3.953
 Vibration     7          0.601              1.958              3.719
 Vibration     8          0.605              1.946              3.368
 Vibration     9          0.607              1.940              3.251
 Vibration    10          0.611              1.924              2.964
 Vibration    11          0.616              1.909              2.754
 Vibration    12          0.621              1.893              2.564
 Vibration    13          0.625              1.880              2.440
 Vibration    14          0.635              1.850              2.200
 Vibration    15          0.640              1.834              2.092
 Vibration    16          0.643              1.824              2.035
 Vibration    17          0.653              1.792              1.864
 Vibration    18          0.657              1.782              1.814
 Vibration    19          0.661              1.768              1.752
 Vibration    20          0.663              1.763              1.731
 Vibration    21          0.665              1.755              1.698
 Vibration    22          0.679              1.713              1.543
 Vibration    23          0.691              1.679              1.432
 Vibration    24          0.693              1.671              1.409
 Vibration    25          0.731              1.565              1.144
 Vibration    26          0.736              1.550              1.113
 Vibration    27          0.775              1.447              0.923
 Vibration    28          0.782              1.427              0.893
 Vibration    29          0.817              1.341              0.768
 Vibration    30          0.827              1.318              0.739
 Vibration    31          0.895              1.161              0.565
 Vibration    32          0.904              1.143              0.547
 Vibration    33          0.912              1.126              0.531
 Vibration    34          0.925              1.099              0.507
 Vibration    35          0.958              1.032              0.450
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.774709-135       -135.110862       -311.104256
 Total V=0       0.115766D+26         25.063580         57.711026
 Vib (Bot)       0.248898-150       -150.603979       -346.778478
 Vib (Bot)    1  0.109589D+02          1.039767          2.394151
 Vib (Bot)    2  0.788459D+01          0.896779          2.064910
 Vib (Bot)    3  0.638858D+01          0.805405          1.854513
 Vib (Bot)    4  0.521130D+01          0.716946          1.650830
 Vib (Bot)    5  0.316242D+01          0.500019          1.151337
 Vib (Bot)    6  0.265828D+01          0.424601          0.977681
 Vib (Bot)    7  0.235483D+01          0.371959          0.856467
 Vib (Bot)    8  0.196105D+01          0.292490          0.673482
 Vib (Bot)    9  0.184465D+01          0.265914          0.612289
 Vib (Bot)   10  0.158379D+01          0.199699          0.459823
 Vib (Bot)   11  0.141332D+01          0.150241          0.345944
 Vib (Bot)   12  0.127370D+01          0.105066          0.241924
 Vib (Bot)   13  0.118815D+01          0.074873          0.172401
 Vib (Bot)   14  0.103649D+01          0.015565          0.035839
 Vib (Bot)   15  0.973481D+00         -0.011673         -0.026877
 Vib (Bot)   16  0.941145D+00         -0.026344         -0.060658
 Vib (Bot)   17  0.848413D+00         -0.071393         -0.164388
 Vib (Bot)   18  0.822532D+00         -0.084847         -0.195368
 Vib (Bot)   19  0.791153D+00         -0.101740         -0.234264
 Vib (Bot)   20  0.780711D+00         -0.107510         -0.247551
 Vib (Bot)   21  0.764494D+00         -0.116626         -0.268541
 Vib (Bot)   22  0.690981D+00         -0.160534         -0.369642
 Vib (Bot)   23  0.640455D+00         -0.193511         -0.445577
 Vib (Bot)   24  0.630611D+00         -0.200239         -0.461067
 Vib (Bot)   25  0.517878D+00         -0.285773         -0.658016
 Vib (Bot)   26  0.505283D+00         -0.296465         -0.682636
 Vib (Bot)   27  0.430243D+00         -0.366287         -0.843406
 Vib (Bot)   28  0.418459D+00         -0.378347         -0.871176
 Vib (Bot)   29  0.370663D+00         -0.431021         -0.992462
 Vib (Bot)   30  0.359381D+00         -0.444445         -1.023372
 Vib (Bot)   31  0.293316D+00         -0.532664         -1.226505
 Vib (Bot)   32  0.286600D+00         -0.542724         -1.249668
 Vib (Bot)   33  0.280322D+00         -0.552342         -1.271815
 Vib (Bot)   34  0.271105D+00         -0.566862         -1.305249
 Vib (Bot)   35  0.248954D+00         -0.603881         -1.390487
 Vib (V=0)       0.371931D+10          9.570462         22.036803
 Vib (V=0)    1  0.114703D+02          1.059574          2.439760
 Vib (V=0)    2  0.840043D+01          0.924301          2.128282
 Vib (V=0)    3  0.690812D+01          0.839360          1.932698
 Vib (V=0)    4  0.573523D+01          0.758551          1.746628
 Vib (V=0)    5  0.370170D+01          0.568401          1.308793
 Vib (V=0)    6  0.320490D+01          0.505814          1.164680
 Vib (V=0)    7  0.290732D+01          0.463493          1.067233
 Vib (V=0)    8  0.252379D+01          0.402054          0.925763
 Vib (V=0)    9  0.241121D+01          0.382235          0.880130
 Vib (V=0)   10  0.216084D+01          0.334623          0.770499
 Vib (V=0)   11  0.199916D+01          0.300848          0.692727
 Vib (V=0)   12  0.186832D+01          0.271452          0.625041
 Vib (V=0)   13  0.178907D+01          0.252628          0.581698
 Vib (V=0)   14  0.165079D+01          0.217691          0.501252
 Vib (V=0)   15  0.159438D+01          0.202592          0.466484
 Vib (V=0)   16  0.156572D+01          0.194713          0.448344
 Vib (V=0)   17  0.148479D+01          0.171664          0.395271
 Vib (V=0)   18  0.146258D+01          0.165119          0.380201
 Vib (V=0)   19  0.143591D+01          0.157126          0.361797
 Vib (V=0)   20  0.142710D+01          0.154454          0.355642
 Vib (V=0)   21  0.141348D+01          0.150291          0.346057
 Vib (V=0)   22  0.135291D+01          0.131269          0.302258
 Vib (V=0)   23  0.131252D+01          0.118105          0.271946
 Vib (V=0)   24  0.130478D+01          0.115537          0.266034
 Vib (V=0)   25  0.121986D+01          0.086310          0.198735
 Vib (V=0)   26  0.121085D+01          0.083091          0.191325
 Vib (V=0)   27  0.115963D+01          0.064319          0.148099
 Vib (V=0)   28  0.115200D+01          0.061454          0.141502
 Vib (V=0)   29  0.112241D+01          0.050151          0.115476
 Vib (V=0)   30  0.111576D+01          0.047569          0.109532
 Vib (V=0)   31  0.107968D+01          0.033297          0.076669
 Vib (V=0)   32  0.107632D+01          0.031940          0.073544
 Vib (V=0)   33  0.107322D+01          0.030689          0.070663
 Vib (V=0)   34  0.106877D+01          0.028884          0.066507
 Vib (V=0)   35  0.105855D+01          0.024711          0.056900
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.654357D+07          6.815815         15.693994
 
                                                       Val_RS_Trans_Neu_CuCl_2
                                                             IR Spectrum
 
     33     33333333333333333333         11111111111111111111111111111111111111111111                                                
     88     66662111111111111111         8777555555555544444444443322222222111110000099998877766666555544443332222222221111111       
     88     87101988887755421111         18005555443222886643211154885544319653072100772265760854206544752165097554331097542108764321
     60     12510299114284917420         41649721741841727265095319409932683449894475548516032571309680090125178507921430949157850269
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX     X                            XXX         XX            XX   X  XX              XXXX              X                       
     XX                                  XX                             X  XX                XX                                      
     XX                                  XX                                XX                                                        
      X                                  XX                                X                                                         
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000344    0.000000196   -0.000003192
      2        6          -0.000000355    0.000002602   -0.000001710
      3        6          -0.000000224    0.000000204   -0.000002845
      4        1          -0.000000247   -0.000000989   -0.000006278
      5        1          -0.000000385    0.000002217   -0.000002363
      6        1           0.000000196   -0.000002683   -0.000000941
      7        6          -0.000000372    0.000003722    0.000003099
      8        1          -0.000000583    0.000005862    0.000003713
      9        1           0.000000191    0.000001156    0.000005100
     10        1          -0.000000387    0.000006047    0.000003664
     11        6           0.000000306   -0.000003770   -0.000000411
     12        8          -0.000000326   -0.000003946    0.000000770
     13        7          -0.000000162    0.000002599   -0.000002977
     14        1          -0.000001407    0.000004398   -0.000006372
     15        1          -0.000000545    0.000004700   -0.000001146
     16       29           0.000000517   -0.000001344   -0.000003141
     17        1           0.000000218    0.000000884    0.000005772
     18        1          -0.000000764    0.000005736   -0.000000011
     19        1           0.000000009    0.000000888   -0.000003938
     20        6          -0.000000564    0.000003449   -0.000001091
     21        6           0.000000347   -0.000001579    0.000001789
     22        1           0.000000901   -0.000006550   -0.000001349
     23        6           0.000000886   -0.000004538    0.000002023
     24        1           0.000000272   -0.000007236    0.000004052
     25        8           0.000000177    0.000003824    0.000007390
     26        6           0.000001425   -0.000000116    0.000002150
     27        1          -0.000000455    0.000003273   -0.000000574
     28        7           0.000000379   -0.000006048    0.000000108
     29        6           0.000001360    0.000002576    0.000003374
     30        8          -0.000002399    0.000004610    0.000001298
     31        1          -0.000000275    0.000007188    0.000007878
     32        1           0.000000792   -0.000004453    0.000002179
     33       17          -0.000000273   -0.000003504   -0.000009752
     34        1          -0.000001121    0.000005434   -0.000003453
     35        1           0.000000216   -0.000001041   -0.000006037
     36        8           0.000000733   -0.000006166    0.000000870
     37        1           0.000000828   -0.000008724    0.000002348
     38        1           0.000000663   -0.000002546    0.000004873
     39        1          -0.000001914   -0.000000708   -0.000004275
     40        1           0.000001998   -0.000005626   -0.000000598
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009752 RMS     0.000003334
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Aug  4 14:15:41 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0335\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\04-Aug-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RS_Trans_
 Neu_CuCl_2\\1,2\C,-2.8298431691,0.1738829128,-0.0482940872\C,-3.992281
 1265,-0.3680283922,0.8099865753\C,-5.3582678305,-0.1539488199,0.166981
 869\H,-5.4969511096,0.882725173,-0.1259354687\H,-6.135030655,-0.403988
 4049,0.8826819421\H,-5.4947150799,-0.7769730199,-0.7084727614\C,-3.790
 1878747,-1.820594652,1.2305250302\H,-2.8342582842,-1.9865557608,1.7199
 407697\H,-3.8543272314,-2.4911674697,0.3783623442\H,-4.5629189991,-2.1
 091555734,1.9350237359\C,-2.4212503547,-0.6855663697,-1.2272681177\O,-
 1.2692307286,-0.9105186043,-1.50858238\N,-1.61996119,0.4425590812,0.74
 94675422\H,-1.7348923175,1.3192679515,1.2337539291\H,-1.5086787162,-0.
 2636226019,1.4634285047\Cu,0.0908554254,0.4685845972,-0.3331601336\H,4
 .4957466255,-1.8015607704,-0.3408416441\H,4.1098883899,-0.0078478676,1
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 KNOWLEDGE IS OF TWO KINDS:  WE KNOW A SUBJECT OURSELVES OR WE KNOW 
 WHERE WE CAN FIND INFORMATION UPON IT.

                                    -- SAMUEL JOHNSON
 Job cpu time:      19 days  4 hours 31 minutes 11.5 seconds.
 File lengths (MBytes):  RWF=   2874 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Wed Aug  4 14:15:41 2021.
